N-(6-chloro-1,3-benzothiazol-2-yl)-3-phenyl-2-sulfanylpropanamide

C16H13ClN2OS2 — CID 169288590

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-3-phenyl-2-sulfanylpropanamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)C(S)Cc1ccccc1
InChIInChI=1S/C16H13ClN2OS2/c17-11-6-7-12-14(9-11)22-16(18-12)19-15(20)13(21)8-10-4-2-1-3-5-10/h1-7,9,13,21H,8H2,(H,18,19,20)
InChIKeyQSUCZYKGZZJJEA-UHFFFAOYSA-N
MW348.88 g/mol
LogP4.43
Rot. Bonds4

About N-(6-chloro-1,3-benzothiazol-2-yl)-3-phenyl-2-sulfanylpropanamide

N-(6-chloro-1,3-benzothiazol-2-yl)-3-phenyl-2-sulfanylpropanamide (PubChem CID 169288590) has the molecular formula C16H13ClN2OS2 and a molecular weight of 348.88 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-3-phenyl-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-3-phenyl-2-sulfanylpropanamide
PubChem CID169288590
Molecular FormulaC16H13ClN2OS2
Molecular Weight348.88 g/mol
Exact Mass348.02
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-3-phenyl-2-sulfanylpropanamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)C(S)Cc1ccccc1
InChIInChI=1S/C16H13ClN2OS2/c17-11-6-7-12-14(9-11)22-16(18-12)19-15(20)13(21)8-10-4-2-1-3-5-10/h1-7,9,13,21H,8H2,(H,18,19,20)
InChIKeyQSUCZYKGZZJJEA-UHFFFAOYSA-N
XLogP4.43
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 29048022
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
N-[(2S)-1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2388119
N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide
CID 71454867
(2S)-2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-4-methylpentanamide
CID 14285781
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide
CID 43156338
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-sulfanylphenyl)acetamide
CID 107020051
2-(benzenesulfonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 7544410
N-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylmethoxybenzamide
CID 4505668
N-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 57299473
6-chloro-N-(4-phenylbutan-2-yl)-1,3-benzothiazol-2-amine
CID 79526366
2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)hexanamide
CID 60852925

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-phenyl-2-sulfanylpropanamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-phenyl-2-sulfanylpropanamide (CID 169288590) is N-(6-chloro-1,3-benzothiazol-2-yl)-3-phenyl-2-sulfanylpropanamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-3-phenyl-2-sulfanylpropanamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-3-phenyl-2-sulfanylpropanamide is O=C(Nc1nc2ccc(Cl)cc2s1)C(S)Cc1ccccc1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-3-phenyl-2-sulfanylpropanamide?
The InChIKey is QSUCZYKGZZJJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS2/c17-11-6-7-12-14(9-11)22-16(18-12)19-15(20)13(21)8-10-4-2-1-3-5-10/h1-7,9,13,21H,8H2,(H,18,19,20).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-3-phenyl-2-sulfanylpropanamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-3-phenyl-2-sulfanylpropanamide has a molecular weight of 348.88 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-3-phenyl-2-sulfanylpropanamide is sourced from PubChem (CID 169288590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).