(E)-3-[2-carbamothioyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]prop-2-enoic acid

C11H14N2O2S2 — CID 89115515

IUPAC(E)-3-[2-carbamothioyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESCC(C)Cc1sc(C(N)=S)nc1/C=C/C(=O)O
InChIInChI=1S/C11H14N2O2S2/c1-6(2)5-8-7(3-4-9(14)15)13-11(17-8)10(12)16/h3-4,6H,5H2,1-2H3,(H2,12,16)(H,14,15)/b4-3+
InChIKeyPBMKRGCSUWYEHL-ONEGZZNKSA-N
MW270.38 g/mol
LogP2.07
Rot. Bonds5

About (E)-3-[2-carbamothioyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]prop-2-enoic acid

(E)-3-[2-carbamothioyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]prop-2-enoic acid (PubChem CID 89115515) has the molecular formula C11H14N2O2S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is (E)-3-[2-carbamothioyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-carbamothioyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]prop-2-enoic acid
PubChem CID89115515
Molecular FormulaC11H14N2O2S2
Molecular Weight270.38 g/mol
Exact Mass270.05
IUPAC Name(E)-3-[2-carbamothioyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESCC(C)Cc1sc(C(N)=S)nc1/C=C/C(=O)O
InChIInChI=1S/C11H14N2O2S2/c1-6(2)5-8-7(3-4-9(14)15)13-11(17-8)10(12)16/h3-4,6H,5H2,1-2H3,(H2,12,16)(H,14,15)/b4-3+
InChIKeyPBMKRGCSUWYEHL-ONEGZZNKSA-N
XLogP2.07
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[2-carbamothioyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-carbamothioyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-carbamothioyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]prop-2-enoic acid (CID 89115515) is (E)-3-[2-carbamothioyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-carbamothioyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-carbamothioyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]prop-2-enoic acid is CC(C)Cc1sc(C(N)=S)nc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-carbamothioyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
The InChIKey is PBMKRGCSUWYEHL-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H14N2O2S2/c1-6(2)5-8-7(3-4-9(14)15)13-11(17-8)10(12)16/h3-4,6H,5H2,1-2H3,(H2,12,16)(H,14,15)/b4-3+.
What are the key properties of (E)-3-[2-carbamothioyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]prop-2-enoic acid?
(E)-3-[2-carbamothioyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]prop-2-enoic acid has a molecular weight of 270.38 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-carbamothioyl-5-(2-methylpropyl)-1,3-thiazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 89115515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).