(Z)-3-(4-chlorophenyl)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

C14H11ClN4O3S2 — CID 170910252

IUPAC(Z)-3-(4-chlorophenyl)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCCS(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccc(Cl)cc2)n1
InChIInChI=1S/C14H11ClN4O3S2/c1-2-24(21,22)14-18-13(23-19-14)17-12(20)10(8-16)7-9-3-5-11(15)6-4-9/h3-7H,2H2,1H3,(H,17,18,19,20)/b10-7-
InChIKeyOTBGQOMPLMGSAO-YFHOEESVSA-N
MW382.85 g/mol
LogP2.53
Rot. Bonds5

About (Z)-3-(4-chlorophenyl)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

(Z)-3-(4-chlorophenyl)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 170910252) has the molecular formula C14H11ClN4O3S2 and a molecular weight of 382.85 g/mol. Its IUPAC name is (Z)-3-(4-chlorophenyl)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-chlorophenyl)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
PubChem CID170910252
Molecular FormulaC14H11ClN4O3S2
Molecular Weight382.85 g/mol
Exact Mass382.00
IUPAC Name(Z)-3-(4-chlorophenyl)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCCS(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccc(Cl)cc2)n1
InChIInChI=1S/C14H11ClN4O3S2/c1-2-24(21,22)14-18-13(23-19-14)17-12(20)10(8-16)7-9-3-5-11(15)6-4-9/h3-7H,2H2,1H3,(H,17,18,19,20)/b10-7-
InChIKeyOTBGQOMPLMGSAO-YFHOEESVSA-N
XLogP2.53
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332321
3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332344
2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 171332334
[4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
CID 171332308
[2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 170911217
(Z)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 170910333
(Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170911057
3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332246
2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 171332302
2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 171332426
[4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 171332310
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170918125

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chlorophenyl)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-chlorophenyl)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 170910252) is (Z)-3-(4-chlorophenyl)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-chlorophenyl)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-chlorophenyl)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is CCS(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccc(Cl)cc2)n1.
What is the InChIKey of (Z)-3-(4-chlorophenyl)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The InChIKey is OTBGQOMPLMGSAO-YFHOEESVSA-N. The full InChI is InChI=1S/C14H11ClN4O3S2/c1-2-24(21,22)14-18-13(23-19-14)17-12(20)10(8-16)7-9-3-5-11(15)6-4-9/h3-7H,2H2,1H3,(H,17,18,19,20)/b10-7-.
What are the key properties of (Z)-3-(4-chlorophenyl)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
(Z)-3-(4-chlorophenyl)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 382.85 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chlorophenyl)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 170910252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).