ethyl 4-[[(E)-2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate

C24H17N3O4S — CID 1352031

IUPACethyl 4-[[(E)-2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C(\C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIInChI=1S/C24H17N3O4S/c1-2-30-23(28)15-7-9-18(10-8-15)26-13-17(12-25)22-27-20(14-32-22)19-11-16-5-3-4-6-21(16)31-24(19)29/h3-11,13-14,26H,2H2,1H3/b17-13+
InChIKeyNFUKIPSAYRSGDZ-GHRIWEEISA-N
MW443.48 g/mol
LogP5.07
Rot. Bonds6

About ethyl 4-[[(E)-2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate

ethyl 4-[[(E)-2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate (PubChem CID 1352031) has the molecular formula C24H17N3O4S and a molecular weight of 443.48 g/mol. Its IUPAC name is ethyl 4-[[(E)-2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate
PubChem CID1352031
Molecular FormulaC24H17N3O4S
Molecular Weight443.48 g/mol
Exact Mass443.09
IUPAC Nameethyl 4-[[(E)-2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C(\C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIInChI=1S/C24H17N3O4S/c1-2-30-23(28)15-7-9-18(10-8-15)26-13-17(12-25)22-27-20(14-32-22)19-11-16-5-3-4-6-21(16)31-24(19)29/h3-11,13-14,26H,2H2,1H3/b17-13+
InChIKeyNFUKIPSAYRSGDZ-GHRIWEEISA-N
XLogP5.07
TPSA105.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(E)-2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate (CID 1352031) is ethyl 4-[[(E)-2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate is CCOC(=O)c1ccc(N/C=C(\C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc1.
What is the InChIKey of ethyl 4-[[(E)-2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate?
The InChIKey is NFUKIPSAYRSGDZ-GHRIWEEISA-N. The full InChI is InChI=1S/C24H17N3O4S/c1-2-30-23(28)15-7-9-18(10-8-15)26-13-17(12-25)22-27-20(14-32-22)19-11-16-5-3-4-6-21(16)31-24(19)29/h3-11,13-14,26H,2H2,1H3/b17-13+.
What are the key properties of ethyl 4-[[(E)-2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate?
ethyl 4-[[(E)-2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate has a molecular weight of 443.48 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate is sourced from PubChem (CID 1352031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).