(2S)-N-(4-acetamidophenyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide

C18H16ClN3O2S2 — CID 8642974

IUPAC(2S)-N-(4-acetamidophenyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nc3cc(Cl)ccc3s2)cc1
InChIInChI=1S/C18H16ClN3O2S2/c1-10(25-18-22-15-9-12(19)3-8-16(15)26-18)17(24)21-14-6-4-13(5-7-14)20-11(2)23/h3-10H,1-2H3,(H,20,23)(H,21,24)/t10-/m0/s1
InChIKeySDJRQKUIRDMLBB-JTQLQIEISA-N
MW405.93 g/mol
LogP5.03
Rot. Bonds5

About (2S)-N-(4-acetamidophenyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide

(2S)-N-(4-acetamidophenyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide (PubChem CID 8642974) has the molecular formula C18H16ClN3O2S2 and a molecular weight of 405.93 g/mol. Its IUPAC name is (2S)-N-(4-acetamidophenyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetamidophenyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
PubChem CID8642974
Molecular FormulaC18H16ClN3O2S2
Molecular Weight405.93 g/mol
Exact Mass405.04
IUPAC Name(2S)-N-(4-acetamidophenyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nc3cc(Cl)ccc3s2)cc1
InChIInChI=1S/C18H16ClN3O2S2/c1-10(25-18-22-15-9-12(19)3-8-16(15)26-18)17(24)21-14-6-4-13(5-7-14)20-11(2)23/h3-10H,1-2H3,(H,20,23)(H,21,24)/t10-/m0/s1
InChIKeySDJRQKUIRDMLBB-JTQLQIEISA-N
XLogP5.03
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.93
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 7795830
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 7795829
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 7865333
(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7795905
(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylpropanamide
CID 7372977
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylpropanamide
CID 7372976
(2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
CID 8642922
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
CID 75855709
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 7756911
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 17406425
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7795906
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide
CID 7865177

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetamidophenyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-acetamidophenyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide (CID 8642974) is (2S)-N-(4-acetamidophenyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-acetamidophenyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-acetamidophenyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide is CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nc3cc(Cl)ccc3s2)cc1.
What is the InChIKey of (2S)-N-(4-acetamidophenyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide?
The InChIKey is SDJRQKUIRDMLBB-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16ClN3O2S2/c1-10(25-18-22-15-9-12(19)3-8-16(15)26-18)17(24)21-14-6-4-13(5-7-14)20-11(2)23/h3-10H,1-2H3,(H,20,23)(H,21,24)/t10-/m0/s1.
What are the key properties of (2S)-N-(4-acetamidophenyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide?
(2S)-N-(4-acetamidophenyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide has a molecular weight of 405.93 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetamidophenyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 8642974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).