2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide

C19H19N3O2S3 — CID 3640298

IUPAC2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
SMILESCCSc1nc2ccc(NC(=O)CSCC(=O)Nc3ccccc3)cc2s1
InChIInChI=1S/C19H19N3O2S3/c1-2-26-19-22-15-9-8-14(10-16(15)27-19)21-18(24)12-25-11-17(23)20-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3,(H,20,23)(H,21,24)
InChIKeyGPCCOJOFIPEBNV-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.72
Rot. Bonds8

About 2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide

2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide (PubChem CID 3640298) has the molecular formula C19H19N3O2S3 and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
PubChem CID3640298
Molecular FormulaC19H19N3O2S3
Molecular Weight417.58 g/mol
Exact Mass417.06
IUPAC Name2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
SMILESCCSc1nc2ccc(NC(=O)CSCC(=O)Nc3ccccc3)cc2s1
InChIInChI=1S/C19H19N3O2S3/c1-2-26-19-22-15-9-8-14(10-16(15)27-19)21-18(24)12-25-11-17(23)20-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3,(H,20,23)(H,21,24)
InChIKeyGPCCOJOFIPEBNV-UHFFFAOYSA-N
XLogP4.72
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 23935601
2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 23822602
2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)acetamide
CID 5057991
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 1040778
N-phenyl-2-[[6-[[2-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46268656
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
CID 46264207
N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135122
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-[[6-[(4-ethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 46269509
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide
CID 46264031
(2R)-2-(2-anilino-2-oxoethyl)sulfanyl-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 126341422
N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1018290

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide (CID 3640298) is 2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide is CCSc1nc2ccc(NC(=O)CSCC(=O)Nc3ccccc3)cc2s1.
What is the InChIKey of 2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The InChIKey is GPCCOJOFIPEBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S3/c1-2-26-19-22-15-9-8-14(10-16(15)27-19)21-18(24)12-25-11-17(23)20-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3,(H,20,23)(H,21,24).
What are the key properties of 2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide?
2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide has a molecular weight of 417.58 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 3640298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).