2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide

C30H24N4O2S4 — CID 21208701

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)Nc1ccc2nc(SCC(=O)n3c4c(c5ccccc53)CCCC4)sc2c1
InChIInChI=1S/C30H24N4O2S4/c35-27(16-37-29-32-21-9-3-6-12-25(21)39-29)31-18-13-14-22-26(15-18)40-30(33-22)38-17-28(36)34-23-10-4-1-7-19(23)20-8-2-5-11-24(20)34/h1,3-4,6-7,9-10,12-15H,2,5,8,11,16-17H2,(H,31,35)
InChIKeyYGBLEXMLUHXMMU-UHFFFAOYSA-N
MW600.82 g/mol
LogP7.90
Rot. Bonds7

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide (PubChem CID 21208701) has the molecular formula C30H24N4O2S4 and a molecular weight of 600.82 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
PubChem CID21208701
Molecular FormulaC30H24N4O2S4
Molecular Weight600.82 g/mol
Exact Mass600.08
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)Nc1ccc2nc(SCC(=O)n3c4c(c5ccccc53)CCCC4)sc2c1
InChIInChI=1S/C30H24N4O2S4/c35-27(16-37-29-32-21-9-3-6-12-25(21)39-29)31-18-13-14-22-26(15-18)40-30(33-22)38-17-28(36)34-23-10-4-1-7-19(23)20-8-2-5-11-24(20)34/h1,3-4,6-7,9-10,12-15H,2,5,8,11,16-17H2,(H,31,35)
InChIKeyYGBLEXMLUHXMMU-UHFFFAOYSA-N
XLogP7.90
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.82
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide with MolForge

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Related Compounds

2-[2-oxo-2-[[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanyl-N-phenylacetamide
CID 4029143
2-(1-methylbenzimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 126343592
N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-pyridin-2-ylsulfanylacetamide
CID 21208696
(2R)-2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 99651965
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 2570567
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 742353
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 3886364
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
N-(4-acetylphenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 687281
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 1040778
N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 23099110
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 23935601

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide (CID 21208701) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide is O=C(CSc1nc2ccccc2s1)Nc1ccc2nc(SCC(=O)n3c4c(c5ccccc53)CCCC4)sc2c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?
The InChIKey is YGBLEXMLUHXMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O2S4/c35-27(16-37-29-32-21-9-3-6-12-25(21)39-29)31-18-13-14-22-26(15-18)40-30(33-22)38-17-28(36)34-23-10-4-1-7-19(23)20-8-2-5-11-24(20)34/h1,3-4,6-7,9-10,12-15H,2,5,8,11,16-17H2,(H,31,35).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 600.82 g/mol, XLogP of 7.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 21208701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).