(Z)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobut-2-enoic acid

C11H14N2O3S — CID 55169840

IUPAC(Z)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NCc1csc(C)n1
InChIInChI=1S/C11H14N2O3S/c1-6(7(2)11(15)16)10(14)12-4-9-5-17-8(3)13-9/h5H,4H2,1-3H3,(H,12,14)(H,15,16)/b7-6-
InChIKeyKRPVZGHSBQSEGY-SREVYHEPSA-N
MW254.31 g/mol
LogP1.49
Rot. Bonds4

About (Z)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobut-2-enoic acid

(Z)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobut-2-enoic acid (PubChem CID 55169840) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is (Z)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobut-2-enoic acid
PubChem CID55169840
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name(Z)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NCc1csc(C)n1
InChIInChI=1S/C11H14N2O3S/c1-6(7(2)11(15)16)10(14)12-4-9-5-17-8(3)13-9/h5H,4H2,1-3H3,(H,12,14)(H,15,16)/b7-6-
InChIKeyKRPVZGHSBQSEGY-SREVYHEPSA-N
XLogP1.49
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2,3-dimethyl-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-4-oxobut-2-enoic acid
CID 55168124
2-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
CID 108760194
2,3-dimethyl-4-[(2-methylpyrimidin-4-yl)methylamino]-4-oxobut-2-enoic acid
CID 76993148
2-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 63680112
5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-oxopentanoic acid
CID 61282819
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 77059141
(E)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]prop-2-enoic acid
CID 103243342
3-amino-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobutanoic acid
CID 64895360
2,2,2-trifluoroethyl N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamate
CID 47065587
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3-diphenylpropanamide
CID 110717408
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-4-phenylbutanamide
CID 47290668
(2R)-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]butanoic acid
CID 28819853

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobut-2-enoic acid (CID 55169840) is (Z)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobut-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)NCc1csc(C)n1.
What is the InChIKey of (Z)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobut-2-enoic acid?
The InChIKey is KRPVZGHSBQSEGY-SREVYHEPSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-6(7(2)11(15)16)10(14)12-4-9-5-17-8(3)13-9/h5H,4H2,1-3H3,(H,12,14)(H,15,16)/b7-6-.
What are the key properties of (Z)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobut-2-enoic acid?
(Z)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobut-2-enoic acid has a molecular weight of 254.31 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 55169840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).