4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid

C11H13N3O4S — CID 77009501

IUPAC4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCc1ncsc1CN(C)C(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C11H13N3O4S/c1-7-8(19-6-12-7)5-14(2)11(18)13-9(15)3-4-10(16)17/h3-4,6H,5H2,1-2H3,(H,16,17)(H,13,15,18)
InChIKeyNWLPTPHPVJAGFM-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.76
Rot. Bonds4

About 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid

4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid (PubChem CID 77009501) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid
PubChem CID77009501
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Name4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCc1ncsc1CN(C)C(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C11H13N3O4S/c1-7-8(19-6-12-7)5-14(2)11(18)13-9(15)3-4-10(16)17/h3-4,6H,5H2,1-2H3,(H,16,17)(H,13,15,18)
InChIKeyNWLPTPHPVJAGFM-UHFFFAOYSA-N
XLogP0.76
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid
CID 65301260
3-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoic acid
CID 55260194
N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63821575
3-cyclohexyl-1-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 115619023
3-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691568
2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]benzoic acid
CID 63837681
3-(4-acetylphenyl)-1-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 63823278
2-[1-[[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]methyl]cyclobutyl]acetic acid
CID 81156096
5-bromo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pentanamide
CID 107910110
5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]pyrazine-2-carboxylic acid
CID 120685501
3-amino-N,2,2-trimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]propanamide;dihydrochloride
CID 119876577
3-[4-(1-hydroxyethyl)phenyl]-1-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 63836669

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid (CID 77009501) is 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid is Cc1ncsc1CN(C)C(=O)NC(=O)C=CC(=O)O.
What is the InChIKey of 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is NWLPTPHPVJAGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-7-8(19-6-12-7)5-14(2)11(18)13-9(15)3-4-10(16)17/h3-4,6H,5H2,1-2H3,(H,16,17)(H,13,15,18).
What are the key properties of 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid?
4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 283.31 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 77009501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).