2-[2-[[(Z)-2-methylbut-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid

C10H12N2O3S — CID 115909600

IUPAC2-[2-[[(Z)-2-methylbut-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESC/C=C(/C)C(=O)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C10H12N2O3S/c1-3-6(2)9(15)12-10-11-7(5-16-10)4-8(13)14/h3,5H,4H2,1-2H3,(H,13,14)(H,11,12,15)/b6-3-
InChIKeyQXPCNPGACUFPBX-UTCJRWHESA-N
MW240.28 g/mol
LogP1.67
Rot. Bonds4

About 2-[2-[[(Z)-2-methylbut-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[(Z)-2-methylbut-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 115909600) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is 2-[2-[[(Z)-2-methylbut-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(Z)-2-methylbut-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID115909600
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name2-[2-[[(Z)-2-methylbut-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESC/C=C(/C)C(=O)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C10H12N2O3S/c1-3-6(2)9(15)12-10-11-7(5-16-10)4-8(13)14/h3,5H,4H2,1-2H3,(H,13,14)(H,11,12,15)/b6-3-
InChIKeyQXPCNPGACUFPBX-UTCJRWHESA-N
XLogP1.67
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.67
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

2-[2-(2-methylprop-1-enyl)-1,3-thiazol-4-yl]acetic acid
CID 82670514
2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
CID 16785815
2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
CID 16791992
2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 11286886
2-[2-[[(E)-2,3-diphenylprop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 102534467
4-[2-[[(Z)-2-methylpent-2-enoyl]amino]-1,3-thiazol-4-yl]butanoic acid
CID 80655533
2-[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]acetic acid
CID 83023966
2-(2-formamido-1,3-thiazol-4-yl)acetic acid;hydrochloride
CID 87949636
2-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 86062633
2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 80576122
2-[2-(methylsulfamoylamino)-1,3-thiazol-4-yl]acetic acid
CID 114805146
2-[2-[[4-(methylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43242168

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(Z)-2-methylbut-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[(Z)-2-methylbut-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 115909600) is 2-[2-[[(Z)-2-methylbut-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[(Z)-2-methylbut-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[(Z)-2-methylbut-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid is C/C=C(/C)C(=O)Nc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[[(Z)-2-methylbut-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is QXPCNPGACUFPBX-UTCJRWHESA-N. The full InChI is InChI=1S/C10H12N2O3S/c1-3-6(2)9(15)12-10-11-7(5-16-10)4-8(13)14/h3,5H,4H2,1-2H3,(H,13,14)(H,11,12,15)/b6-3-.
What are the key properties of 2-[2-[[(Z)-2-methylbut-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[(Z)-2-methylbut-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 240.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(Z)-2-methylbut-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 115909600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).