(2S)-N-(4-acetylphenyl)-2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]butanamide

C19H19N3O2S2 — CID 1077051

IUPAC(2S)-N-(4-acetylphenyl)-2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]butanamide
SMILESCC[C@H](Sc1nc2ccc(N)cc2s1)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C19H19N3O2S2/c1-3-16(18(24)21-14-7-4-12(5-8-14)11(2)23)25-19-22-15-9-6-13(20)10-17(15)26-19/h4-10,16H,3,20H2,1-2H3,(H,21,24)/t16-/m0/s1
InChIKeyOMXKVJCHPLFHRE-INIZCTEOSA-N
MW385.51 g/mol
LogP4.59
Rot. Bonds6

About (2S)-N-(4-acetylphenyl)-2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]butanamide

(2S)-N-(4-acetylphenyl)-2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]butanamide (PubChem CID 1077051) has the molecular formula C19H19N3O2S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (2S)-N-(4-acetylphenyl)-2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]butanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetylphenyl)-2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]butanamide
PubChem CID1077051
Molecular FormulaC19H19N3O2S2
Molecular Weight385.51 g/mol
Exact Mass385.09
IUPAC Name(2S)-N-(4-acetylphenyl)-2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]butanamide
SMILESCC[C@H](Sc1nc2ccc(N)cc2s1)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C19H19N3O2S2/c1-3-16(18(24)21-14-7-4-12(5-8-14)11(2)23)25-19-22-15-9-6-13(20)10-17(15)26-19/h4-10,16H,3,20H2,1-2H3,(H,21,24)/t16-/m0/s1
InChIKeyOMXKVJCHPLFHRE-INIZCTEOSA-N
XLogP4.59
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]butanamide
CID 3151291
(2R)-N-(4-acetylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanamide
CID 834126
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-acetylphenyl)butanamide
CID 2931489
N-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 5139288
N-(3-nitrophenyl)-2-[[6-(propanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanamide
CID 2951620
N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135122
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 1252649
2-chloro-N-[2-[1-(3-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23997863
N-(4-acetylphenyl)-2-[(6-methyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 5302036
N-(4-acetylphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
CID 46304700
N-(4-acetylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylbutanamide
CID 660696
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 61489831

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetylphenyl)-2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]butanamide?
The IUPAC name of (2S)-N-(4-acetylphenyl)-2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]butanamide (CID 1077051) is (2S)-N-(4-acetylphenyl)-2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]butanamide.
What is the SMILES notation for (2S)-N-(4-acetylphenyl)-2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]butanamide?
The canonical SMILES for (2S)-N-(4-acetylphenyl)-2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]butanamide is CC[C@H](Sc1nc2ccc(N)cc2s1)C(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of (2S)-N-(4-acetylphenyl)-2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]butanamide?
The InChIKey is OMXKVJCHPLFHRE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19N3O2S2/c1-3-16(18(24)21-14-7-4-12(5-8-14)11(2)23)25-19-22-15-9-6-13(20)10-17(15)26-19/h4-10,16H,3,20H2,1-2H3,(H,21,24)/t16-/m0/s1.
What are the key properties of (2S)-N-(4-acetylphenyl)-2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]butanamide?
(2S)-N-(4-acetylphenyl)-2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]butanamide has a molecular weight of 385.51 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetylphenyl)-2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 1077051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).