3-methoxy-4-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobut-2-enoic acid

C17H24N2O7S — CID 154331598

IUPAC3-methoxy-4-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobut-2-enoic acid
SMILESCOC(C(=O)OC(C)(C)C)=C(C(=O)O)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H24N2O7S/c1-16(2,3)25-13(22)11(24-7)10(12(20)21)9-8-27-14(18-9)19-15(23)26-17(4,5)6/h8H,1-7H3,(H,20,21)(H,18,19,23)
InChIKeyKJJMPVPNOHNFLW-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.27
Rot. Bonds5

About 3-methoxy-4-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobut-2-enoic acid

3-methoxy-4-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobut-2-enoic acid (PubChem CID 154331598) has the molecular formula C17H24N2O7S and a molecular weight of 400.45 g/mol. Its IUPAC name is 3-methoxy-4-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobut-2-enoic acid
PubChem CID154331598
Molecular FormulaC17H24N2O7S
Molecular Weight400.45 g/mol
Exact Mass400.13
IUPAC Name3-methoxy-4-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobut-2-enoic acid
SMILESCOC(C(=O)OC(C)(C)C)=C(C(=O)O)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H24N2O7S/c1-16(2,3)25-13(22)11(24-7)10(12(20)21)9-8-27-14(18-9)19-15(23)26-17(4,5)6/h8H,1-7H3,(H,20,21)(H,18,19,23)
InChIKeyKJJMPVPNOHNFLW-UHFFFAOYSA-N
XLogP3.27
TPSA124.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-methoxy-4-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobut-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

3,3-dichloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoic acid;hydrochloride
CID 88691310
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
CID 133058956
(2Z)-2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
CID 19067212
(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid
CID 10334852
tert-butyl N-[4-(phenylcarbamoyl)-1,3-thiazol-2-yl]carbamate
CID 134297257
2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
CID 90693174
tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate
CID 88680289
methyl (2Z)-2-acetyloxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
CID 11013321
ethyl 2-diazo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
CID 139631297
2-(methoxycarbonylamino)-1,3-thiazole-4-carboxylic acid
CID 86670247
(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-methylsulfanylbut-2-enoic acid
CID 10042292
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl] formate
CID 88716756

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobut-2-enoic acid?
The IUPAC name of 3-methoxy-4-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobut-2-enoic acid (CID 154331598) is 3-methoxy-4-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 3-methoxy-4-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for 3-methoxy-4-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobut-2-enoic acid is COC(C(=O)OC(C)(C)C)=C(C(=O)O)c1csc(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of 3-methoxy-4-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobut-2-enoic acid?
The InChIKey is KJJMPVPNOHNFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O7S/c1-16(2,3)25-13(22)11(24-7)10(12(20)21)9-8-27-14(18-9)19-15(23)26-17(4,5)6/h8H,1-7H3,(H,20,21)(H,18,19,23).
What are the key properties of 3-methoxy-4-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobut-2-enoic acid?
3-methoxy-4-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobut-2-enoic acid has a molecular weight of 400.45 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 154331598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).