7-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-b]carbazole;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-1,3-benzoxazole;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-1,3-benzoxazole;2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole

C100H56N8O3S5 — CID 161448017

IUPAC7-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-b]carbazole;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-1,3-benzoxazole;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-1,3-benzoxazole;2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole
SMILESc1ccc2oc(-n3c4ccccc4c4c5c(ccc43)sc3ccccc35)nc2c1.c1ccc2oc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)nc2c1.c1ccc2oc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)nc2c1.c1ccc2sc(-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)nc2c1
InChIInChI=1S/3C25H14N2OS.C25H14N2S2/c1-4-10-19-17(8-1)23-20(27(19)25-26-18-9-3-5-11-21(18)28-25)14-13-16-15-7-2-6-12-22(15)29-24(16)23;1-4-10-19-15(7-1)16-13-14-22-23(17-8-2-6-12-21(17)29-22)24(16)27(19)25-26-18-9-3-5-11-20(18)28-25;1-4-10-18-15(7-1)23-19(27(18)25-26-17-9-3-5-11-20(17)28-25)13-14-22-24(23)16-8-2-6-12-21(16)29-22;1-4-10-20-15(7-1)17-13-18-16-8-2-5-11-22(16)28-24(18)14-21(17)27(20)25-26-19-9-3-6-12-23(19)29-25/h4*1-14H
InChIKeyWADQNYUQQSTBBL-UHFFFAOYSA-N
MW1577.94 g/mol
LogP29.64
Rot. Bonds4

About 7-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-b]carbazole;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-1,3-benzoxazole;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-1,3-benzoxazole;2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole

7-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-b]carbazole;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-1,3-benzoxazole;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-1,3-benzoxazole;2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole (PubChem CID 161448017) has the molecular formula C100H56N8O3S5 and a molecular weight of 1577.94 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-b]carbazole;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-1,3-benzoxazole;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-1,3-benzoxazole;2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name7-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-b]carbazole;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-1,3-benzoxazole;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-1,3-benzoxazole;2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole
PubChem CID161448017
Molecular FormulaC100H56N8O3S5
Molecular Weight1577.94 g/mol
Exact Mass1576.31
IUPAC Name7-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-b]carbazole;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-1,3-benzoxazole;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-1,3-benzoxazole;2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole
SMILESc1ccc2oc(-n3c4ccccc4c4c5c(ccc43)sc3ccccc35)nc2c1.c1ccc2oc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)nc2c1.c1ccc2oc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)nc2c1.c1ccc2sc(-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)nc2c1
InChIInChI=1S/3C25H14N2OS.C25H14N2S2/c1-4-10-19-17(8-1)23-20(27(19)25-26-18-9-3-5-11-21(18)28-25)14-13-16-15-7-2-6-12-22(15)29-24(16)23;1-4-10-19-15(7-1)16-13-14-22-23(17-8-2-6-12-21(17)29-22)24(16)27(19)25-26-18-9-3-5-11-20(18)28-25;1-4-10-18-15(7-1)23-19(27(18)25-26-17-9-3-5-11-20(17)28-25)13-14-22-24(23)16-8-2-6-12-21(16)29-22;1-4-10-20-15(7-1)17-13-18-16-8-2-5-11-22(16)28-24(18)14-21(17)27(20)25-26-19-9-3-6-12-23(19)29-25/h4*1-14H
InChIKeyWADQNYUQQSTBBL-UHFFFAOYSA-N
XLogP29.64
TPSA110.70 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001577.94
LogP ≤ 529.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 7-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-b]carbazole;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-1,3-benzoxazole;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-1,3-benzoxazole;2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole with MolForge

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Related Compounds

2,5-dimethylthieno[3,2-e][1,3]benzothiazole;2,7-dimethylthieno[3,2-e][1,3]benzothiazole;2-methylthieno[3,2-e][1,3]benzothiazole;5-methyl-2-(trifluoromethyl)thieno[3,2-e][1,3]benzothiazole;5-(trifluoromethyl)thieno[3,2-e][1,3]benzothiazole;2,5,7-trimethylthieno[3,2-e][1,3]benzothiazole;N,N,7-trimethylthieno[3,2-e][1,3]benzoxazol-2-amine;2,5,7-tris(trifluoromethyl)thieno[3,2-e][1,3]benzothiazole
CID 158298569
2-([1]Benzothiolo[3,2-b]carbazol-11-yl)-1,3-benzoxazole
CID 118502853
2-([1]Benzothiolo[2,3-a]carbazol-12-yl)-1,3-benzoxazole
CID 118502917
2-([1]Benzothiolo[2,3-b]carbazol-7-yl)-1,3-benzoxazole
CID 118503047
2-([1]Benzothiolo[3,2-c]carbazol-5-yl)-1,3-benzoxazole
CID 118503052
2-([1]Benzothiolo[3,2-a]carbazol-12-yl)-1,3-benzoxazole
CID 118503053
2-(9-Thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole
CID 118503054
2-(15-Thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-12-yl)-1,3-benzoxazole
CID 118503154
2-(3-Thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-1,3-benzoxazole
CID 118503156
2-(22-Thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole
CID 118503159
2-(24-Thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-1,3-benzoxazole
CID 118503160
2-[8-[12-(1,3-Benzothiazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-2-[12-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole
CID 130369561

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-b]carbazole;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-1,3-benzoxazole;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-1,3-benzoxazole;2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole?
The IUPAC name of 7-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-b]carbazole;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-1,3-benzoxazole;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-1,3-benzoxazole;2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole (CID 161448017) is 7-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-b]carbazole;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-1,3-benzoxazole;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-1,3-benzoxazole;2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole.
What is the SMILES notation for 7-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-b]carbazole;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-1,3-benzoxazole;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-1,3-benzoxazole;2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole?
The canonical SMILES for 7-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-b]carbazole;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-1,3-benzoxazole;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-1,3-benzoxazole;2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole is c1ccc2oc(-n3c4ccccc4c4c5c(ccc43)sc3ccccc35)nc2c1.c1ccc2oc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)nc2c1.c1ccc2oc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)nc2c1.c1ccc2sc(-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)nc2c1.
What is the InChIKey of 7-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-b]carbazole;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-1,3-benzoxazole;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-1,3-benzoxazole;2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole?
The InChIKey is WADQNYUQQSTBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C25H14N2OS.C25H14N2S2/c1-4-10-19-17(8-1)23-20(27(19)25-26-18-9-3-5-11-21(18)28-25)14-13-16-15-7-2-6-12-22(15)29-24(16)23;1-4-10-19-15(7-1)16-13-14-22-23(17-8-2-6-12-21(17)29-22)24(16)27(19)25-26-18-9-3-5-11-20(18)28-25;1-4-10-18-15(7-1)23-19(27(18)25-26-17-9-3-5-11-20(17)28-25)13-14-22-24(23)16-8-2-6-12-21(16)29-22;1-4-10-20-15(7-1)17-13-18-16-8-2-5-11-22(16)28-24(18)14-21(17)27(20)25-26-19-9-3-6-12-23(19)29-25/h4*1-14H.
What are the key properties of 7-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-b]carbazole;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-1,3-benzoxazole;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-1,3-benzoxazole;2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole?
7-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-b]carbazole;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-1,3-benzoxazole;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-1,3-benzoxazole;2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole has a molecular weight of 1577.94 g/mol, XLogP of 29.64, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzothiazol-2-yl)-[1]benzothiolo[2,3-b]carbazole;2-([1]benzothiolo[3,2-a]carbazol-12-yl)-1,3-benzoxazole;2-([1]benzothiolo[3,2-c]carbazol-5-yl)-1,3-benzoxazole;2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole is sourced from PubChem (CID 161448017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).