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

C10H12N2O3S — CID 60949505

IUPAC(E)-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid
SMILESCc1ncc(CN(C)C(=O)/C=C/C(=O)O)s1
InChIInChI=1S/C10H12N2O3S/c1-7-11-5-8(16-7)6-12(2)9(13)3-4-10(14)15/h3-5H,6H2,1-2H3,(H,14,15)/b4-3+
InChIKeyNMGMWXUPPDZYAE-ONEGZZNKSA-N
MW240.28 g/mol
LogP1.05
Rot. Bonds4

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

(E)-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid (PubChem CID 60949505) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is (E)-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid
PubChem CID60949505
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name(E)-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid
SMILESCc1ncc(CN(C)C(=O)/C=C/C(=O)O)s1
InChIInChI=1S/C10H12N2O3S/c1-7-11-5-8(16-7)6-12(2)9(13)3-4-10(14)15/h3-5H,6H2,1-2H3,(H,14,15)/b4-3+
InChIKeyNMGMWXUPPDZYAE-ONEGZZNKSA-N
XLogP1.05
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid (CID 60949505) is (E)-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid is Cc1ncc(CN(C)C(=O)/C=C/C(=O)O)s1.
What is the InChIKey of (E)-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is NMGMWXUPPDZYAE-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H12N2O3S/c1-7-11-5-8(16-7)6-12(2)9(13)3-4-10(14)15/h3-5H,6H2,1-2H3,(H,14,15)/b4-3+.
What are the key properties of (E)-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 240.28 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 60949505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).