(Z)-3-anilino-N-(4-chlorophenyl)-2-cyano-3-sulfanylprop-2-enamide

C16H12ClN3OS — CID 6306680

IUPAC(Z)-3-anilino-N-(4-chlorophenyl)-2-cyano-3-sulfanylprop-2-enamide
SMILESN#C/C(C(=O)Nc1ccc(Cl)cc1)=C(/S)Nc1ccccc1
InChIInChI=1S/C16H12ClN3OS/c17-11-6-8-13(9-7-11)19-15(21)14(10-18)16(22)20-12-4-2-1-3-5-12/h1-9,20,22H,(H,19,21)/b16-14-
InChIKeyJPUUTYUDSJWQEF-PEZBUJJGSA-N
MW329.81 g/mol
LogP4.06
Rot. Bonds4

About (Z)-3-anilino-N-(4-chlorophenyl)-2-cyano-3-sulfanylprop-2-enamide

(Z)-3-anilino-N-(4-chlorophenyl)-2-cyano-3-sulfanylprop-2-enamide (PubChem CID 6306680) has the molecular formula C16H12ClN3OS and a molecular weight of 329.81 g/mol. Its IUPAC name is (Z)-3-anilino-N-(4-chlorophenyl)-2-cyano-3-sulfanylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-anilino-N-(4-chlorophenyl)-2-cyano-3-sulfanylprop-2-enamide
PubChem CID6306680
Molecular FormulaC16H12ClN3OS
Molecular Weight329.81 g/mol
Exact Mass329.04
IUPAC Name(Z)-3-anilino-N-(4-chlorophenyl)-2-cyano-3-sulfanylprop-2-enamide
SMILESN#C/C(C(=O)Nc1ccc(Cl)cc1)=C(/S)Nc1ccccc1
InChIInChI=1S/C16H12ClN3OS/c17-11-6-8-13(9-7-11)19-15(21)14(10-18)16(22)20-12-4-2-1-3-5-12/h1-9,20,22H,(H,19,21)/b16-14-
InChIKeyJPUUTYUDSJWQEF-PEZBUJJGSA-N
XLogP4.06
TPSA64.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-anilino-N-(4-chlorophenyl)-2-cyano-3-sulfanylprop-2-enamide?
The IUPAC name of (Z)-3-anilino-N-(4-chlorophenyl)-2-cyano-3-sulfanylprop-2-enamide (CID 6306680) is (Z)-3-anilino-N-(4-chlorophenyl)-2-cyano-3-sulfanylprop-2-enamide.
What is the SMILES notation for (Z)-3-anilino-N-(4-chlorophenyl)-2-cyano-3-sulfanylprop-2-enamide?
The canonical SMILES for (Z)-3-anilino-N-(4-chlorophenyl)-2-cyano-3-sulfanylprop-2-enamide is N#C/C(C(=O)Nc1ccc(Cl)cc1)=C(/S)Nc1ccccc1.
What is the InChIKey of (Z)-3-anilino-N-(4-chlorophenyl)-2-cyano-3-sulfanylprop-2-enamide?
The InChIKey is JPUUTYUDSJWQEF-PEZBUJJGSA-N. The full InChI is InChI=1S/C16H12ClN3OS/c17-11-6-8-13(9-7-11)19-15(21)14(10-18)16(22)20-12-4-2-1-3-5-12/h1-9,20,22H,(H,19,21)/b16-14-.
What are the key properties of (Z)-3-anilino-N-(4-chlorophenyl)-2-cyano-3-sulfanylprop-2-enamide?
(Z)-3-anilino-N-(4-chlorophenyl)-2-cyano-3-sulfanylprop-2-enamide has a molecular weight of 329.81 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-anilino-N-(4-chlorophenyl)-2-cyano-3-sulfanylprop-2-enamide is sourced from PubChem (CID 6306680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).