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

C16H12ClN3O3S2 — CID 16850733

IUPAC2-(4-chlorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide
SMILESCn1/c(=N/C(=O)CSc2ccc(Cl)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H12ClN3O3S2/c1-19-13-8-11(20(22)23)4-7-14(13)25-16(19)18-15(21)9-24-12-5-2-10(17)3-6-12/h2-8H,9H2,1H3/b18-16-
InChIKeyUEKMQNLJARMXMO-VLGSPTGOSA-N
MW393.88 g/mol
LogP4.02
Rot. Bonds4

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

2-(4-chlorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 16850733) has the molecular formula C16H12ClN3O3S2 and a molecular weight of 393.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID16850733
Molecular FormulaC16H12ClN3O3S2
Molecular Weight393.88 g/mol
Exact Mass393.00
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide
SMILESCn1/c(=N/C(=O)CSc2ccc(Cl)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H12ClN3O3S2/c1-19-13-8-11(20(22)23)4-7-14(13)25-16(19)18-15(21)9-24-12-5-2-10(17)3-6-12/h2-8H,9H2,1H3/b18-16-
InChIKeyUEKMQNLJARMXMO-VLGSPTGOSA-N
XLogP4.02
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 54.02
H-Bond Donors ≤ 50
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-(4-fluorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 16850727
2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 16850924
2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16851826
2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16852013
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
CID 16850754
4-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)butanamide
CID 16850948
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfanylacetamide
CID 16850918
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
CID 40694815
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-methylsulfanylbenzamide
CID 16850744
methyl 2-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16851470
3-ethylsulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850741
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
CID 25405963

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide (CID 16850733) is 2-(4-chlorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide is Cn1/c(=N/C(=O)CSc2ccc(Cl)cc2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is UEKMQNLJARMXMO-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H12ClN3O3S2/c1-19-13-8-11(20(22)23)4-7-14(13)25-16(19)18-15(21)9-24-12-5-2-10(17)3-6-12/h2-8H,9H2,1H3/b18-16-.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide?
2-(4-chlorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 393.88 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 16850733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).