N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide

C24H21N3O3S2 — CID 23095842

IUPACN-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
SMILESCOc1ccc2nc(NC(=O)CSc3ccc(NC(=O)Cc4ccccc4)cc3)sc2c1
InChIInChI=1S/C24H21N3O3S2/c1-30-18-9-12-20-21(14-18)32-24(26-20)27-23(29)15-31-19-10-7-17(8-11-19)25-22(28)13-16-5-3-2-4-6-16/h2-12,14H,13,15H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyIXOQMBQAWJMWGD-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.22
Rot. Bonds8

About N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide

N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide (PubChem CID 23095842) has the molecular formula C24H21N3O3S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
PubChem CID23095842
Molecular FormulaC24H21N3O3S2
Molecular Weight463.58 g/mol
Exact Mass463.10
IUPAC NameN-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
SMILESCOc1ccc2nc(NC(=O)CSc3ccc(NC(=O)Cc4ccccc4)cc3)sc2c1
InChIInChI=1S/C24H21N3O3S2/c1-30-18-9-12-20-21(14-18)32-24(26-20)27-23(29)15-31-19-10-7-17(8-11-19)25-22(28)13-16-5-3-2-4-6-16/h2-12,14H,13,15H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyIXOQMBQAWJMWGD-UHFFFAOYSA-N
XLogP5.22
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide with MolForge

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
CID 21168949
8-[[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22785163
2-(4-methoxyphenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide
CID 41320931
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712680
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 1238182
N-[(Z)-3-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19715241
2-(4-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 708592
2-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 8719441
2-fluoro-N-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 18913016
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899068
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 954022
(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1122597

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide?
The IUPAC name of N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide (CID 23095842) is N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide.
What is the SMILES notation for N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide?
The canonical SMILES for N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide is COc1ccc2nc(NC(=O)CSc3ccc(NC(=O)Cc4ccccc4)cc3)sc2c1.
What is the InChIKey of N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide?
The InChIKey is IXOQMBQAWJMWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S2/c1-30-18-9-12-20-21(14-18)32-24(26-20)27-23(29)15-31-19-10-7-17(8-11-19)25-22(28)13-16-5-3-2-4-6-16/h2-12,14H,13,15H2,1H3,(H,25,28)(H,26,27,29).
What are the key properties of N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide?
N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide has a molecular weight of 463.58 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide is sourced from PubChem (CID 23095842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).