5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid

C18H18N2O6S — CID 131866101

IUPAC5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid
SMILESCCOC(=O)CC=C(C(=O)O)c1csc(NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C18H18N2O6S/c1-2-25-15(21)9-8-13(16(22)23)14-11-27-17(19-14)20-18(24)26-10-12-6-4-3-5-7-12/h3-8,11H,2,9-10H2,1H3,(H,22,23)(H,19,20,24)
InChIKeyZKUVUUYWEGZSFL-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.31
Rot. Bonds8

About 5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid

5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid (PubChem CID 131866101) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is 5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid.

Molecular Properties

Compound Name5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid
PubChem CID131866101
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid
SMILESCCOC(=O)CC=C(C(=O)O)c1csc(NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C18H18N2O6S/c1-2-25-15(21)9-8-13(16(22)23)14-11-27-17(19-14)20-18(24)26-10-12-6-4-3-5-7-12/h3-8,11H,2,9-10H2,1H3,(H,22,23)(H,19,20,24)
InChIKeyZKUVUUYWEGZSFL-UHFFFAOYSA-N
XLogP3.31
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (Z)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]but-2-enoate
CID 169435852
(2E)-2-(2-methoxy-2-oxoethoxy)imino-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 87932600
3-chloro-3-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 54311814
ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
CID 135388936
(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid
CID 10334852
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 142485130
(2Z)-2-(2-acetamidoethoxyimino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 135386932
4-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655489
ethyl (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxyimino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
CID 142485312
ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]amino]-1,3-thiazole-4-carboxylate
CID 44783243
ethyl 4-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazole-5-carboxylate
CID 53419430
ethyl 3-[ethyl-[2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoate
CID 84556484

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid?
The IUPAC name of 5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid (CID 131866101) is 5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid.
What is the SMILES notation for 5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid?
The canonical SMILES for 5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid is CCOC(=O)CC=C(C(=O)O)c1csc(NC(=O)OCc2ccccc2)n1.
What is the InChIKey of 5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid?
The InChIKey is ZKUVUUYWEGZSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-2-25-15(21)9-8-13(16(22)23)14-11-27-17(19-14)20-18(24)26-10-12-6-4-3-5-7-12/h3-8,11H,2,9-10H2,1H3,(H,22,23)(H,19,20,24).
What are the key properties of 5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid?
5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid has a molecular weight of 390.42 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid is sourced from PubChem (CID 131866101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).