4-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoate

C15H13N2O4S- — CID 4746122

IUPAC4-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoate
SMILESCCOc1ccc(-c2csc(NC(=O)C=CC(=O)[O-])n2)cc1
InChIInChI=1S/C15H14N2O4S/c1-2-21-11-5-3-10(4-6-11)12-9-22-15(16-12)17-13(18)7-8-14(19)20/h3-9H,2H2,1H3,(H,19,20)(H,16,17,18)/p-1
InChIKeyGJPLXODSICPNEY-UHFFFAOYSA-M
MW317.35 g/mol
LogP1.45
Rot. Bonds6

About 4-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoate

4-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoate (PubChem CID 4746122) has the molecular formula C15H13N2O4S- and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoate
PubChem CID4746122
Molecular FormulaC15H13N2O4S-
Molecular Weight317.35 g/mol
Exact Mass317.06
IUPAC Name4-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoate
SMILESCCOc1ccc(-c2csc(NC(=O)C=CC(=O)[O-])n2)cc1
InChIInChI=1S/C15H14N2O4S/c1-2-21-11-5-3-10(4-6-11)12-9-22-15(16-12)17-13(18)7-8-14(19)20/h3-9H,2H2,1H3,(H,19,20)(H,16,17,18)/p-1
InChIKeyGJPLXODSICPNEY-UHFFFAOYSA-M
XLogP1.45
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4184713
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-propoxyphenyl)prop-2-enamide
CID 3591855
3-(2-butoxyphenyl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3325625
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 1194433
(E)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 1194434
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-ethylphenyl)acetamide
CID 43951157
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(4-ethoxyphenoxy)acetamide
CID 19197421
N-[4-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]phenyl]propanamide
CID 3891823
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4-phenoxybutanamide
CID 19173206
4-tert-butyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 19173152
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-N',N'-diethylpentanediamide
CID 56521249
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119711324

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoate?
The IUPAC name of 4-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoate (CID 4746122) is 4-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for 4-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoate?
The canonical SMILES for 4-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoate is CCOc1ccc(-c2csc(NC(=O)C=CC(=O)[O-])n2)cc1.
What is the InChIKey of 4-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoate?
The InChIKey is GJPLXODSICPNEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14N2O4S/c1-2-21-11-5-3-10(4-6-11)12-9-22-15(16-12)17-13(18)7-8-14(19)20/h3-9H,2H2,1H3,(H,19,20)(H,16,17,18)/p-1.
What are the key properties of 4-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoate?
4-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoate has a molecular weight of 317.35 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 4746122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).