[4-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate

C18H12N4O5S3 — CID 170918599

IUPAC[4-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate
SMILESCS(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccc(OC(=O)c3cccs3)cc2)n1
InChIInChI=1S/C18H12N4O5S3/c1-30(25,26)18-21-17(29-22-18)20-15(23)12(10-19)9-11-4-6-13(7-5-11)27-16(24)14-3-2-8-28-14/h2-9H,1H3,(H,20,21,22,23)/b12-9-
InChIKeyPRQICFPKFYVANH-XFXZXTDPSA-N
MW460.52 g/mol
LogP2.77
Rot. Bonds6

About [4-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate

[4-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate (PubChem CID 170918599) has the molecular formula C18H12N4O5S3 and a molecular weight of 460.52 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate
PubChem CID170918599
Molecular FormulaC18H12N4O5S3
Molecular Weight460.52 g/mol
Exact Mass460.00
IUPAC Name[4-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate
SMILESCS(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccc(OC(=O)c3cccs3)cc2)n1
InChIInChI=1S/C18H12N4O5S3/c1-30(25,26)18-21-17(29-22-18)20-15(23)12(10-19)9-11-4-6-13(7-5-11)27-16(24)14-3-2-8-28-14/h2-9H,1H3,(H,20,21,22,23)/b12-9-
InChIKeyPRQICFPKFYVANH-XFXZXTDPSA-N
XLogP2.77
TPSA139.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] thiophene-2-carboxylate
CID 170912080
2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332099
(Z)-2-cyano-3-[4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917412
2-cyano-3-[4-[3-(3-methylphenoxy)propoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332132
[2-bromo-4-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate
CID 170918451
(Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917160
3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332102
(Z)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 170917244
2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 171332253
(Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917942
[2-chloro-4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 171332209
(Z)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917077

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate (CID 170918599) is [4-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate is CS(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccc(OC(=O)c3cccs3)cc2)n1.
What is the InChIKey of [4-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate?
The InChIKey is PRQICFPKFYVANH-XFXZXTDPSA-N. The full InChI is InChI=1S/C18H12N4O5S3/c1-30(25,26)18-21-17(29-22-18)20-15(23)12(10-19)9-11-4-6-13(7-5-11)27-16(24)14-3-2-8-28-14/h2-9H,1H3,(H,20,21,22,23)/b12-9-.
What are the key properties of [4-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate?
[4-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate has a molecular weight of 460.52 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 170918599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).