4-(1-benzofuran-2-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-2-naphthalen-1-ylsulfanyl-1,3-benzothiazole

C41H25N3OS2 — CID 141196727

IUPAC4-(1-benzofuran-2-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-2-naphthalen-1-ylsulfanyl-1,3-benzothiazole
SMILESc1ccc2[nH]c(-c3cc4sc(Sc5cccc6ccccc56)nc4c(-c4cc5ccccc5o4)c3-c3[nH]cc4ccccc34)cc2c1
InChIInChI=1S/C41H25N3OS2/c1-5-15-28-24(10-1)14-9-19-35(28)46-41-44-40-36(47-41)22-30(32-20-25-11-3-7-17-31(25)43-32)37(39-29-16-6-2-13-27(29)23-42-39)38(40)34-21-26-12-4-8-18-33(26)45-34/h1-23,42-43H
InChIKeyWUVRKAYYXRUCBW-UHFFFAOYSA-N
MW639.81 g/mol
LogP12.31
Rot. Bonds5

About 4-(1-benzofuran-2-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-2-naphthalen-1-ylsulfanyl-1,3-benzothiazole

4-(1-benzofuran-2-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-2-naphthalen-1-ylsulfanyl-1,3-benzothiazole (PubChem CID 141196727) has the molecular formula C41H25N3OS2 and a molecular weight of 639.81 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-2-naphthalen-1-ylsulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-2-naphthalen-1-ylsulfanyl-1,3-benzothiazole
PubChem CID141196727
Molecular FormulaC41H25N3OS2
Molecular Weight639.81 g/mol
Exact Mass639.14
IUPAC Name4-(1-benzofuran-2-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-2-naphthalen-1-ylsulfanyl-1,3-benzothiazole
SMILESc1ccc2[nH]c(-c3cc4sc(Sc5cccc6ccccc56)nc4c(-c4cc5ccccc5o4)c3-c3[nH]cc4ccccc34)cc2c1
InChIInChI=1S/C41H25N3OS2/c1-5-15-28-24(10-1)14-9-19-35(28)46-41-44-40-36(47-41)22-30(32-20-25-11-3-7-17-31(25)43-32)37(39-29-16-6-2-13-27(29)23-42-39)38(40)34-21-26-12-4-8-18-33(26)45-34/h1-23,42-43H
InChIKeyWUVRKAYYXRUCBW-UHFFFAOYSA-N
XLogP12.31
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.81
LogP ≤ 512.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[9-(8-Carbazol-9-yldibenzofuran-2-yl)-6-(trifluoromethyl)carbazol-3-yl]-1,3-benzothiazole
CID 145179083
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole
CID 69494068
8-[3-(9-Dibenzothiophen-2-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[3,2-c]pyridine
CID 89850054
6-[3-(9-Dibenzofuran-3-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-b]pyridine
CID 89850224
14-Dibenzofuran-4-yl-3-dibenzothiophen-4-yl-9-phenyl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene
CID 90363368
3-(5a,9a-Dihydrodibenzothiophen-4-yl)-14-dibenzofuran-4-yl-9-phenyl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene
CID 90378852
7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole
CID 90928440
24-(3-Pyridin-4-ylphenyl)-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 117851555
5-Dibenzofuran-2-yl-8-[8-(1,2-dihydropyridin-2-yl)dibenzothiophen-2-yl]pyrido[4,3-b]indole
CID 117900825
3-[2-(1,2-Dihydropyridin-5-yl)phenyl]-9-[8-[8-[2-(1,2-dihydropyridin-5-yl)phenyl]dibenzothiophen-2-yl]dibenzofuran-2-yl]carbazole
CID 117900850
6-([1]Benzothiolo[3,2-b]pyridin-8-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 118391172
5-[3-[4-[3-([1]Benzothiolo[3,2-c]carbazol-5-yl)phenyl]-2-pyridinyl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 118941305

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-2-naphthalen-1-ylsulfanyl-1,3-benzothiazole?
The IUPAC name of 4-(1-benzofuran-2-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-2-naphthalen-1-ylsulfanyl-1,3-benzothiazole (CID 141196727) is 4-(1-benzofuran-2-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-2-naphthalen-1-ylsulfanyl-1,3-benzothiazole.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-2-naphthalen-1-ylsulfanyl-1,3-benzothiazole?
The canonical SMILES for 4-(1-benzofuran-2-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-2-naphthalen-1-ylsulfanyl-1,3-benzothiazole is c1ccc2[nH]c(-c3cc4sc(Sc5cccc6ccccc56)nc4c(-c4cc5ccccc5o4)c3-c3[nH]cc4ccccc34)cc2c1.
What is the InChIKey of 4-(1-benzofuran-2-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-2-naphthalen-1-ylsulfanyl-1,3-benzothiazole?
The InChIKey is WUVRKAYYXRUCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3OS2/c1-5-15-28-24(10-1)14-9-19-35(28)46-41-44-40-36(47-41)22-30(32-20-25-11-3-7-17-31(25)43-32)37(39-29-16-6-2-13-27(29)23-42-39)38(40)34-21-26-12-4-8-18-33(26)45-34/h1-23,42-43H.
What are the key properties of 4-(1-benzofuran-2-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-2-naphthalen-1-ylsulfanyl-1,3-benzothiazole?
4-(1-benzofuran-2-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-2-naphthalen-1-ylsulfanyl-1,3-benzothiazole has a molecular weight of 639.81 g/mol, XLogP of 12.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-2-naphthalen-1-ylsulfanyl-1,3-benzothiazole is sourced from PubChem (CID 141196727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).