3-oxo-N-[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-dihydroindene-1-carboxamide

C23H18N2O2S3 — CID 3856291

IUPAC3-oxo-N-[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-dihydroindene-1-carboxamide
SMILESO=C1CC(C(=O)Nc2ccc3nc(SCCc4ccsc4)sc3c2)c2ccccc21
InChIInChI=1S/C23H18N2O2S3/c26-20-12-18(16-3-1-2-4-17(16)20)22(27)24-15-5-6-19-21(11-15)30-23(25-19)29-10-8-14-7-9-28-13-14/h1-7,9,11,13,18H,8,10,12H2,(H,24,27)
InChIKeyXLBHYBGCEFKJEF-UHFFFAOYSA-N
MW450.61 g/mol
LogP6.00
Rot. Bonds6

About 3-oxo-N-[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-dihydroindene-1-carboxamide

3-oxo-N-[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-dihydroindene-1-carboxamide (PubChem CID 3856291) has the molecular formula C23H18N2O2S3 and a molecular weight of 450.61 g/mol. Its IUPAC name is 3-oxo-N-[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-dihydroindene-1-carboxamide.

Molecular Properties

Compound Name3-oxo-N-[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-dihydroindene-1-carboxamide
PubChem CID3856291
Molecular FormulaC23H18N2O2S3
Molecular Weight450.61 g/mol
Exact Mass450.05
IUPAC Name3-oxo-N-[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-dihydroindene-1-carboxamide
SMILESO=C1CC(C(=O)Nc2ccc3nc(SCCc4ccsc4)sc3c2)c2ccccc21
InChIInChI=1S/C23H18N2O2S3/c26-20-12-18(16-3-1-2-4-17(16)20)22(27)24-15-5-6-19-21(11-15)30-23(25-19)29-10-8-14-7-9-28-13-14/h1-7,9,11,13,18H,8,10,12H2,(H,24,27)
InChIKeyXLBHYBGCEFKJEF-UHFFFAOYSA-N
XLogP6.00
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-oxo-N-[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-dihydroindene-1-carboxamide with MolForge

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Related Compounds

prop-2-enyl N-[2-[[6-[(3-oxo-1,2-dihydroindene-1-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
CID 3869474
methyl N-[2-oxo-2-[[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate
CID 3387440
2-[[6-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate
CID 3861360
3-oxo-N-phenyl-1,2-dihydroindene-1-carboxamide
CID 154839553
(3R)-1-benzyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2466486
2-oxo-N-[2-(pyridin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-1,3-thiazolidine-4-carboxamide
CID 3859088
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-9H-xanthene-9-carboxamide
CID 43952401
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 959132
N-(2-methyl-1,3-benzothiazol-6-yl)-2-thiophen-3-ylacetamide
CID 2550244
3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 165354359
N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-chlorobenzamide
CID 3542038
1-(furan-2-ylmethyl)-5-oxo-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide
CID 5193439

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-dihydroindene-1-carboxamide?
The IUPAC name of 3-oxo-N-[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-dihydroindene-1-carboxamide (CID 3856291) is 3-oxo-N-[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-dihydroindene-1-carboxamide.
What is the SMILES notation for 3-oxo-N-[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-dihydroindene-1-carboxamide?
The canonical SMILES for 3-oxo-N-[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-dihydroindene-1-carboxamide is O=C1CC(C(=O)Nc2ccc3nc(SCCc4ccsc4)sc3c2)c2ccccc21.
What is the InChIKey of 3-oxo-N-[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-dihydroindene-1-carboxamide?
The InChIKey is XLBHYBGCEFKJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2S3/c26-20-12-18(16-3-1-2-4-17(16)20)22(27)24-15-5-6-19-21(11-15)30-23(25-19)29-10-8-14-7-9-28-13-14/h1-7,9,11,13,18H,8,10,12H2,(H,24,27).
What are the key properties of 3-oxo-N-[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-dihydroindene-1-carboxamide?
3-oxo-N-[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-dihydroindene-1-carboxamide has a molecular weight of 450.61 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[2-(2-thiophen-3-ylethylsulfanyl)-1,3-benzothiazol-6-yl]-1,2-dihydroindene-1-carboxamide is sourced from PubChem (CID 3856291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).