[4-[(E)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]phenyl] formate

C20H13N3O3S — CID 162423547

IUPAC[4-[(E)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]phenyl] formate
SMILESN#C/C(=C\c1ccc(OC=O)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H13N3O3S/c21-11-16(10-14-6-8-17(9-7-14)26-13-24)19(25)23-20-22-18(12-27-20)15-4-2-1-3-5-15/h1-10,12-13H,(H,22,23,25)/b16-10+
InChIKeyZLOJURXQXRAEOA-MHWRWJLKSA-N
MW375.41 g/mol
LogP3.89
Rot. Bonds6

About [4-[(E)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]phenyl] formate

[4-[(E)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]phenyl] formate (PubChem CID 162423547) has the molecular formula C20H13N3O3S and a molecular weight of 375.41 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]phenyl] formate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]phenyl] formate
PubChem CID162423547
Molecular FormulaC20H13N3O3S
Molecular Weight375.41 g/mol
Exact Mass375.07
IUPAC Name[4-[(E)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]phenyl] formate
SMILESN#C/C(=C\c1ccc(OC=O)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H13N3O3S/c21-11-16(10-14-6-8-17(9-7-14)26-13-24)19(25)23-20-22-18(12-27-20)15-4-2-1-3-5-15/h1-10,12-13H,(H,22,23,25)/b16-10+
InChIKeyZLOJURXQXRAEOA-MHWRWJLKSA-N
XLogP3.89
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-3-[4-(dimethylamino)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 92955451
(E)-2-cyano-3-(4-hydroxy-3-phenylphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190240
(Z)-2-cyano-3-(furan-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 17373427
3-[2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]benzoic acid
CID 146190237
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190091
(E)-3-(4-chlorophenyl)-2-cyano-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 19195487
(E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 7928001
(E)-2-cyano-3-(2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 19175621
(E)-2-cyano-3-(dimethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 139217074
(E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 19227254
(E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1186638
2-cyano-3-[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 171331661

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]phenyl] formate?
The IUPAC name of [4-[(E)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]phenyl] formate (CID 162423547) is [4-[(E)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]phenyl] formate.
What is the SMILES notation for [4-[(E)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]phenyl] formate?
The canonical SMILES for [4-[(E)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]phenyl] formate is N#C/C(=C\c1ccc(OC=O)cc1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of [4-[(E)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]phenyl] formate?
The InChIKey is ZLOJURXQXRAEOA-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H13N3O3S/c21-11-16(10-14-6-8-17(9-7-14)26-13-24)19(25)23-20-22-18(12-27-20)15-4-2-1-3-5-15/h1-10,12-13H,(H,22,23,25)/b16-10+.
What are the key properties of [4-[(E)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]phenyl] formate?
[4-[(E)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]phenyl] formate has a molecular weight of 375.41 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]phenyl] formate is sourced from PubChem (CID 162423547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).