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

C15H11ClN2OS2 — CID 89019397

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide
SMILESO=C(CSc1nc2ccccc2s1)N(Cl)c1ccccc1
InChIInChI=1S/C15H11ClN2OS2/c16-18(11-6-2-1-3-7-11)14(19)10-20-15-17-12-8-4-5-9-13(12)21-15/h1-9H,10H2
InChIKeyKWUBDDYSYVFINW-UHFFFAOYSA-N
MW334.85 g/mol
LogP4.58
Rot. Bonds4

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

2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide (PubChem CID 89019397) has the molecular formula C15H11ClN2OS2 and a molecular weight of 334.85 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide
PubChem CID89019397
Molecular FormulaC15H11ClN2OS2
Molecular Weight334.85 g/mol
Exact Mass334.00
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide
SMILESO=C(CSc1nc2ccccc2s1)N(Cl)c1ccccc1
InChIInChI=1S/C15H11ClN2OS2/c16-18(11-6-2-1-3-7-11)14(19)10-20-15-17-12-8-4-5-9-13(12)21-15/h1-9H,10H2
InChIKeyKWUBDDYSYVFINW-UHFFFAOYSA-N
XLogP4.58
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid
CID 43241042
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 29171321
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-methylacetamide
CID 2707132
2-(1,3-benzothiazol-2-ylsulfanyl)-N,N-bis(2-methylpropyl)acetamide
CID 43853387
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-prop-2-enylamino]acetic acid
CID 79263304
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-ethyl-N-phenylacetamide
CID 2542706
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dichlorophenyl)acetamide
CID 1371097
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide
CID 7756834
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide
CID 16539636
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide (CID 89019397) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide is O=C(CSc1nc2ccccc2s1)N(Cl)c1ccccc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide?
The InChIKey is KWUBDDYSYVFINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2OS2/c16-18(11-6-2-1-3-7-11)14(19)10-20-15-17-12-8-4-5-9-13(12)21-15/h1-9H,10H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide has a molecular weight of 334.85 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide is sourced from PubChem (CID 89019397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).