(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-methylsulfanylbut-2-enoic acid

C13H18N2O4S2 — CID 10042292

IUPAC(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-methylsulfanylbut-2-enoic acid
SMILESCSC/C=C(\C(=O)O)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H18N2O4S2/c1-13(2,3)19-12(18)15-11-14-9(7-21-11)8(10(16)17)5-6-20-4/h5,7H,6H2,1-4H3,(H,16,17)(H,14,15,18)/b8-5-
InChIKeyFEHULGGXKJGRKZ-YVMONPNESA-N
MW330.43 g/mol
LogP3.32
Rot. Bonds5

About (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-methylsulfanylbut-2-enoic acid

(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-methylsulfanylbut-2-enoic acid (PubChem CID 10042292) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-methylsulfanylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-methylsulfanylbut-2-enoic acid
PubChem CID10042292
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-methylsulfanylbut-2-enoic acid
SMILESCSC/C=C(\C(=O)O)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H18N2O4S2/c1-13(2,3)19-12(18)15-11-14-9(7-21-11)8(10(16)17)5-6-20-4/h5,7H,6H2,1-4H3,(H,16,17)(H,14,15,18)/b8-5-
InChIKeyFEHULGGXKJGRKZ-YVMONPNESA-N
XLogP3.32
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-methylsulfanylbut-2-enoic acid with MolForge

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Related Compounds

(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid
CID 10334852
(Z)-4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enoic acid
CID 10043598
ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoate
CID 10381741
tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate
CID 88680289
3,3-dichloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoic acid;hydrochloride
CID 88691310
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
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-methylsulfonylprop-2-enoate
CID 56610228
tert-butyl N-[4-(phenylcarbamoyl)-1,3-thiazol-2-yl]carbamate
CID 134297257
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
CID 133058956
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid
CID 18671420
4-O-tert-butyl 1-O-ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]but-2-enedioate;carbon dioxide;(E)-4,4-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid;ethene;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate;methane
CID 160570563
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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-methylsulfanylbut-2-enoic acid?
The IUPAC name of (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-methylsulfanylbut-2-enoic acid (CID 10042292) is (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-methylsulfanylbut-2-enoic acid.
What is the SMILES notation for (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-methylsulfanylbut-2-enoic acid?
The canonical SMILES for (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-methylsulfanylbut-2-enoic acid is CSC/C=C(\C(=O)O)c1csc(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-methylsulfanylbut-2-enoic acid?
The InChIKey is FEHULGGXKJGRKZ-YVMONPNESA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-13(2,3)19-12(18)15-11-14-9(7-21-11)8(10(16)17)5-6-20-4/h5,7H,6H2,1-4H3,(H,16,17)(H,14,15,18)/b8-5-.
What are the key properties of (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-methylsulfanylbut-2-enoic acid?
(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-methylsulfanylbut-2-enoic acid has a molecular weight of 330.43 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-methylsulfanylbut-2-enoic acid is sourced from PubChem (CID 10042292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).