2-(4-chlorophenyl)sulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide

C15H10ClN3O3S2 — CID 16850541

IUPAC2-(4-chlorophenyl)sulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CSc1ccc(Cl)cc1)Nc1nc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C15H10ClN3O3S2/c16-9-1-4-11(5-2-9)23-8-14(20)18-15-17-12-7-10(19(21)22)3-6-13(12)24-15/h1-7H,8H2,(H,17,18,20)
InChIKeyBIPJLKQYQUYEHL-UHFFFAOYSA-N
MW379.85 g/mol
LogP4.59
Rot. Bonds5

About 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide

2-(4-chlorophenyl)sulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 16850541) has the molecular formula C15H10ClN3O3S2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
PubChem CID16850541
Molecular FormulaC15H10ClN3O3S2
Molecular Weight379.85 g/mol
Exact Mass378.99
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CSc1ccc(Cl)cc1)Nc1nc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C15H10ClN3O3S2/c16-9-1-4-11(5-2-9)23-8-14(20)18-15-17-12-7-10(19(21)22)3-6-13(12)24-15/h1-7H,8H2,(H,17,18,20)
InChIKeyBIPJLKQYQUYEHL-UHFFFAOYSA-N
XLogP4.59
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 2162590
2-(4-chlorophenyl)sulfanyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4197981
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide
CID 3463949
2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4248743
2-(4-chlorophenyl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
CID 7501336
N-(5-chloro-1,3-benzothiazol-2-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 90486805
2-(4-chlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 1313047
2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 7254630
N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 16850497
methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 7545579
2-(4-chlorophenyl)sulfanyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 3268294
2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850432

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide (CID 16850541) is 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide is O=C(CSc1ccc(Cl)cc1)Nc1nc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is BIPJLKQYQUYEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O3S2/c16-9-1-4-11(5-2-9)23-8-14(20)18-15-17-12-7-10(19(21)22)3-6-13(12)24-15/h1-7H,8H2,(H,17,18,20).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide?
2-(4-chlorophenyl)sulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 379.85 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 16850541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).