(2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-4-carboxylic acid

C8H11N3O2S — CID 87807270

IUPAC(2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)=N/N=c1/scc(C(=O)O)n1C
InChIInChI=1S/C8H11N3O2S/c1-5(2)9-10-8-11(3)6(4-14-8)7(12)13/h4H,1-3H3,(H,12,13)/b10-8+
InChIKeyZKTXZMORAXVOGL-CSKARUKUSA-N
MW213.26 g/mol
LogP1.08
Rot. Bonds2

About (2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-4-carboxylic acid

(2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-4-carboxylic acid (PubChem CID 87807270) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is (2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-4-carboxylic acid
PubChem CID87807270
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name(2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)=N/N=c1/scc(C(=O)O)n1C
InChIInChI=1S/C8H11N3O2S/c1-5(2)9-10-8-11(3)6(4-14-8)7(12)13/h4H,1-3H3,(H,12,13)/b10-8+
InChIKeyZKTXZMORAXVOGL-CSKARUKUSA-N
XLogP1.08
TPSA66.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-4-carboxylic acid (CID 87807270) is (2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-4-carboxylic acid is CC(C)=N/N=c1/scc(C(=O)O)n1C.
What is the InChIKey of (2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZKTXZMORAXVOGL-CSKARUKUSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-5(2)9-10-8-11(3)6(4-14-8)7(12)13/h4H,1-3H3,(H,12,13)/b10-8+.
What are the key properties of (2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-4-carboxylic acid?
(2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-4-carboxylic acid has a molecular weight of 213.26 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-methyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 87807270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).