(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-methylsulfanylanilino)prop-2-enamide

C17H13Cl2N3OS — CID 108825141

IUPAC(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-methylsulfanylanilino)prop-2-enamide
SMILESCSc1cccc(N/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C17H13Cl2N3OS/c1-24-13-5-2-4-12(8-13)21-10-11(9-20)17(23)22-15-7-3-6-14(18)16(15)19/h2-8,10,21H,1H3,(H,22,23)/b11-10-
InChIKeyOHJLGBYRMGCRBN-KHPPLWFESA-N
MW378.28 g/mol
LogP5.17
Rot. Bonds5

About (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-methylsulfanylanilino)prop-2-enamide

(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-methylsulfanylanilino)prop-2-enamide (PubChem CID 108825141) has the molecular formula C17H13Cl2N3OS and a molecular weight of 378.28 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-methylsulfanylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-methylsulfanylanilino)prop-2-enamide
PubChem CID108825141
Molecular FormulaC17H13Cl2N3OS
Molecular Weight378.28 g/mol
Exact Mass377.02
IUPAC Name(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-methylsulfanylanilino)prop-2-enamide
SMILESCSc1cccc(N/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C17H13Cl2N3OS/c1-24-13-5-2-4-12(8-13)21-10-11(9-20)17(23)22-15-7-3-6-14(18)16(15)19/h2-8,10,21H,1H3,(H,22,23)/b11-10-
InChIKeyOHJLGBYRMGCRBN-KHPPLWFESA-N
XLogP5.17
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.28
LogP ≤ 55.17
H-Bond Donors ≤ 52
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'}

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Related Compounds

(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108859491
3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108824998
3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108825007
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108825887
(Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108818057
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108823783
(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825271
4-[[(Z)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819176
(Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825175
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(4-nitroanilino)prop-2-enamide
CID 108825097
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108815087
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824649

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-methylsulfanylanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-methylsulfanylanilino)prop-2-enamide (CID 108825141) is (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-methylsulfanylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-methylsulfanylanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-methylsulfanylanilino)prop-2-enamide is CSc1cccc(N/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)c1.
What is the InChIKey of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-methylsulfanylanilino)prop-2-enamide?
The InChIKey is OHJLGBYRMGCRBN-KHPPLWFESA-N. The full InChI is InChI=1S/C17H13Cl2N3OS/c1-24-13-5-2-4-12(8-13)21-10-11(9-20)17(23)22-15-7-3-6-14(18)16(15)19/h2-8,10,21H,1H3,(H,22,23)/b11-10-.
What are the key properties of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-methylsulfanylanilino)prop-2-enamide?
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-methylsulfanylanilino)prop-2-enamide has a molecular weight of 378.28 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-methylsulfanylanilino)prop-2-enamide is sourced from PubChem (CID 108825141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).