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

C18H14ClN3O3S2 — CID 16851826

IUPAC2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC=CCn1/c(=N/C(=O)CSc2ccc(Cl)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H14ClN3O3S2/c1-2-9-21-15-10-13(22(24)25)5-8-16(15)27-18(21)20-17(23)11-26-14-6-3-12(19)4-7-14/h2-8,10H,1,9,11H2/b20-18-
InChIKeyWZTWMBKTRRMFBS-ZZEZOPTASA-N
MW419.92 g/mol
LogP4.67
Rot. Bonds6

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

2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 16851826) has the molecular formula C18H14ClN3O3S2 and a molecular weight of 419.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID16851826
Molecular FormulaC18H14ClN3O3S2
Molecular Weight419.92 g/mol
Exact Mass419.02
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC=CCn1/c(=N/C(=O)CSc2ccc(Cl)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H14ClN3O3S2/c1-2-9-21-15-10-13(22(24)25)5-8-16(15)27-18(21)20-17(23)11-26-14-6-3-12(19)4-7-14/h2-8,10H,1,9,11H2/b20-18-
InChIKeyWZTWMBKTRRMFBS-ZZEZOPTASA-N
XLogP4.67
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16852013
2-(4-chlorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 16850733
N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 16851798
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
2-(4-fluorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 16850727
methyl 2-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16851470
2-(5-chlorothiophen-2-yl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41340731
2-bromo-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851736
2-benzylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523508
2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944856

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide (CID 16851826) is 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is C=CCn1/c(=N/C(=O)CSc2ccc(Cl)cc2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is WZTWMBKTRRMFBS-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H14ClN3O3S2/c1-2-9-21-15-10-13(22(24)25)5-8-16(15)27-18(21)20-17(23)11-26-14-6-3-12(19)4-7-14/h2-8,10H,1,9,11H2/b20-18-.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 419.92 g/mol, XLogP of 4.67, 6 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-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 16851826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).