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

C10H11N3O4S — CID 54962519

IUPAC4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCc1ncc(CNC(=O)NC(=O)C=CC(=O)O)s1
InChIInChI=1S/C10H11N3O4S/c1-6-11-4-7(18-6)5-12-10(17)13-8(14)2-3-9(15)16/h2-4H,5H2,1H3,(H,15,16)(H2,12,13,14,17)
InChIKeySWMFCUNHKOGUKA-UHFFFAOYSA-N
MW269.28 g/mol
LogP0.42
Rot. Bonds4

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

4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 54962519) has the molecular formula C10H11N3O4S and a molecular weight of 269.28 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
PubChem CID54962519
Molecular FormulaC10H11N3O4S
Molecular Weight269.28 g/mol
Exact Mass269.05
IUPAC Name4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCc1ncc(CNC(=O)NC(=O)C=CC(=O)O)s1
InChIInChI=1S/C10H11N3O4S/c1-6-11-4-7(18-6)5-12-10(17)13-8(14)2-3-9(15)16/h2-4H,5H2,1H3,(H,15,16)(H2,12,13,14,17)
InChIKeySWMFCUNHKOGUKA-UHFFFAOYSA-N
XLogP0.42
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid (CID 54962519) is 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid is Cc1ncc(CNC(=O)NC(=O)C=CC(=O)O)s1.
What is the InChIKey of 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is SWMFCUNHKOGUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4S/c1-6-11-4-7(18-6)5-12-10(17)13-8(14)2-3-9(15)16/h2-4H,5H2,1H3,(H,15,16)(H2,12,13,14,17).
What are the key properties of 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 269.28 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54962519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).