(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide

C22H17ClN2O2S2 — CID 2434025

IUPAC(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
SMILESCOc1ccc(NC(=O)[C@H](Sc2nc3ccccc3s2)c2ccccc2)cc1Cl
InChIInChI=1S/C22H17ClN2O2S2/c1-27-18-12-11-15(13-16(18)23)24-21(26)20(14-7-3-2-4-8-14)29-22-25-17-9-5-6-10-19(17)28-22/h2-13,20H,1H3,(H,24,26)/t20-/m1/s1
InChIKeyNGKZEOKKIQLHJG-HXUWFJFHSA-N
MW440.98 g/mol
LogP6.43
Rot. Bonds6

About (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide

(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide (PubChem CID 2434025) has the molecular formula C22H17ClN2O2S2 and a molecular weight of 440.98 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
PubChem CID2434025
Molecular FormulaC22H17ClN2O2S2
Molecular Weight440.98 g/mol
Exact Mass440.04
IUPAC Name(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
SMILESCOc1ccc(NC(=O)[C@H](Sc2nc3ccccc3s2)c2ccccc2)cc1Cl
InChIInChI=1S/C22H17ClN2O2S2/c1-27-18-12-11-15(13-16(18)23)24-21(26)20(14-7-3-2-4-8-14)29-22-25-17-9-5-6-10-19(17)28-22/h2-13,20H,1H3,(H,24,26)/t20-/m1/s1
InChIKeyNGKZEOKKIQLHJG-HXUWFJFHSA-N
XLogP6.43
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.98
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(3-chloro-4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 2630126
(2R)-2-chloro-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2392261
N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 23100908
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903796
(2S)-N-(3-chloro-4-methoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 41351328
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738760
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 7865333
[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
CID 4783463
N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 23098239
2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895816
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 42963704
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 4172156

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide?
The IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide (CID 2434025) is (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide is COc1ccc(NC(=O)[C@H](Sc2nc3ccccc3s2)c2ccccc2)cc1Cl.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide?
The InChIKey is NGKZEOKKIQLHJG-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H17ClN2O2S2/c1-27-18-12-11-15(13-16(18)23)24-21(26)20(14-7-3-2-4-8-14)29-22-25-17-9-5-6-10-19(17)28-22/h2-13,20H,1H3,(H,24,26)/t20-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide?
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide has a molecular weight of 440.98 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide is sourced from PubChem (CID 2434025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).