(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide

C18H16ClN3O2S — CID 108825887

IUPAC(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\Nc2cccc(SC)c2)cc1Cl
InChIInChI=1S/C18H16ClN3O2S/c1-24-17-7-6-14(9-16(17)19)22-18(23)12(10-20)11-21-13-4-3-5-15(8-13)25-2/h3-9,11,21H,1-2H3,(H,22,23)/b12-11-
InChIKeyNJHAVQJGVSMZMJ-QXMHVHEDSA-N
MW373.87 g/mol
LogP4.53
Rot. Bonds6

About (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide

(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide (PubChem CID 108825887) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
PubChem CID108825887
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC Name(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\Nc2cccc(SC)c2)cc1Cl
InChIInChI=1S/C18H16ClN3O2S/c1-24-17-7-6-14(9-16(17)19)22-18(23)12(10-20)11-21-13-4-3-5-15(8-13)25-2/h3-9,11,21H,1-2H3,(H,22,23)/b12-11-
InChIKeyNJHAVQJGVSMZMJ-QXMHVHEDSA-N
XLogP4.53
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108815087
(Z)-3-(3-acetylanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825853
(Z)-3-(4-anilinoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825933
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108825771
(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853262
(Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108818057
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108825141
(Z)-3-(5-chloro-2-methoxyanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825775
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108825772
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108859491
4-[[(Z)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819176
methyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate
CID 19629030

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide (CID 108825887) is (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\Nc2cccc(SC)c2)cc1Cl.
What is the InChIKey of (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide?
The InChIKey is NJHAVQJGVSMZMJ-QXMHVHEDSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c1-24-17-7-6-14(9-16(17)19)22-18(23)12(10-20)11-21-13-4-3-5-15(8-13)25-2/h3-9,11,21H,1-2H3,(H,22,23)/b12-11-.
What are the key properties of (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide?
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide has a molecular weight of 373.87 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide is sourced from PubChem (CID 108825887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).