4-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)butanamide

C19H18ClN3O3S2 — CID 16850948

IUPAC4-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)butanamide
SMILESCCn1/c(=N/C(=O)CCCSc2ccc(Cl)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H18ClN3O3S2/c1-2-22-16-12-14(23(25)26)7-10-17(16)28-19(22)21-18(24)4-3-11-27-15-8-5-13(20)6-9-15/h5-10,12H,2-4,11H2,1H3/b21-19-
InChIKeyRYBSMSIHGNCIKL-VZCXRCSSSA-N
MW435.96 g/mol
LogP5.28
Rot. Bonds7

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

4-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)butanamide (PubChem CID 16850948) has the molecular formula C19H18ClN3O3S2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)butanamide
PubChem CID16850948
Molecular FormulaC19H18ClN3O3S2
Molecular Weight435.96 g/mol
Exact Mass435.05
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)butanamide
SMILESCCn1/c(=N/C(=O)CCCSc2ccc(Cl)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H18ClN3O3S2/c1-2-22-16-12-14(23(25)26)7-10-17(16)28-19(22)21-18(24)4-3-11-27-15-8-5-13(20)6-9-15/h5-10,12H,2-4,11H2,1H3/b21-19-
InChIKeyRYBSMSIHGNCIKL-VZCXRCSSSA-N
XLogP5.28
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.96
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
CID 16850754
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfanylacetamide
CID 16850918
2-(4-chlorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 16850733
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-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-ethylsulfanylbenzamide
CID 16850936
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
CID 25405963
4-(4-fluorophenyl)sulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25406583
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 16850954
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide
CID 5203687
methyl 2-(5-nitro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
CID 16851438

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)butanamide (CID 16850948) is 4-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)butanamide is CCn1/c(=N/C(=O)CCCSc2ccc(Cl)cc2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)butanamide?
The InChIKey is RYBSMSIHGNCIKL-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H18ClN3O3S2/c1-2-22-16-12-14(23(25)26)7-10-17(16)28-19(22)21-18(24)4-3-11-27-15-8-5-13(20)6-9-15/h5-10,12H,2-4,11H2,1H3/b21-19-.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)butanamide?
4-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)butanamide has a molecular weight of 435.96 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 16850948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).