2-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzoxazole

C24H17N7OS2 — CID 20898493

IUPAC2-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzoxazole
SMILESCc1c(C)n(-c2nc3ccccc3s2)c2ncn3nc(CSc4nc5ccccc5o4)nc3c12
InChIInChI=1S/C24H17N7OS2/c1-13-14(2)31(23-26-16-8-4-6-10-18(16)34-23)21-20(13)22-28-19(29-30(22)12-25-21)11-33-24-27-15-7-3-5-9-17(15)32-24/h3-10,12H,11H2,1-2H3
InChIKeyCOUBSKNFCNVNOE-UHFFFAOYSA-N
MW483.58 g/mol
LogP5.73
Rot. Bonds4

About 2-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzoxazole

2-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzoxazole (PubChem CID 20898493) has the molecular formula C24H17N7OS2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 2-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzoxazole
PubChem CID20898493
Molecular FormulaC24H17N7OS2
Molecular Weight483.58 g/mol
Exact Mass483.09
IUPAC Name2-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzoxazole
SMILESCc1c(C)n(-c2nc3ccccc3s2)c2ncn3nc(CSc4nc5ccccc5o4)nc3c12
InChIInChI=1S/C24H17N7OS2/c1-13-14(2)31(23-26-16-8-4-6-10-18(16)34-23)21-20(13)22-28-19(29-30(22)12-25-21)11-33-24-27-15-7-3-5-9-17(15)32-24/h3-10,12H,11H2,1-2H3
InChIKeyCOUBSKNFCNVNOE-UHFFFAOYSA-N
XLogP5.73
TPSA86.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-(4-chlorophenyl)methanimine
CID 41010201
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-14-methyl-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 3885677
2-[amino-[7-(1,3-benzothiazol-2-yl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylethanamine
CID 126612775
(2R)-6-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 40961787
2-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 2042803
6-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 3930306
13-(1,3-benzoxazol-2-ylsulfanylmethyl)-9-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 3477549
[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 114218151
2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4299873
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3-benzoxazole
CID 47008823
[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]hydrazine
CID 79765066
1-(1,3-benzoxazol-2-ylsulfanyl)-N,N-dimethylmethanamine
CID 119085238

Frequently Asked Questions

What is the IUPAC name of 2-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzoxazole (CID 20898493) is 2-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzoxazole is Cc1c(C)n(-c2nc3ccccc3s2)c2ncn3nc(CSc4nc5ccccc5o4)nc3c12.
What is the InChIKey of 2-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzoxazole?
The InChIKey is COUBSKNFCNVNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N7OS2/c1-13-14(2)31(23-26-16-8-4-6-10-18(16)34-23)21-20(13)22-28-19(29-30(22)12-25-21)11-33-24-27-15-7-3-5-9-17(15)32-24/h3-10,12H,11H2,1-2H3.
What are the key properties of 2-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzoxazole?
2-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzoxazole has a molecular weight of 483.58 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 20898493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).