[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylideneamino] thiophene-2-carboxylate

C12H12N2O2S2 — CID 1491498

IUPAC[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylideneamino] thiophene-2-carboxylate
SMILESCC(=NOC(=O)c1cccs1)c1sc(C)nc1C
InChIInChI=1S/C12H12N2O2S2/c1-7-11(18-9(3)13-7)8(2)14-16-12(15)10-5-4-6-17-10/h4-6H,1-3H3
InChIKeyKJNKAHHALVGEAL-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.40
Rot. Bonds3

About [1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylideneamino] thiophene-2-carboxylate

[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylideneamino] thiophene-2-carboxylate (PubChem CID 1491498) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is [1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylideneamino] thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylideneamino] thiophene-2-carboxylate
PubChem CID1491498
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylideneamino] thiophene-2-carboxylate
SMILESCC(=NOC(=O)c1cccs1)c1sc(C)nc1C
InChIInChI=1S/C12H12N2O2S2/c1-7-11(18-9(3)13-7)8(2)14-16-12(15)10-5-4-6-17-10/h4-6H,1-3H3
InChIKeyKJNKAHHALVGEAL-UHFFFAOYSA-N
XLogP3.40
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylideneamino] thiophene-2-carboxylate?
The IUPAC name of [1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylideneamino] thiophene-2-carboxylate (CID 1491498) is [1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylideneamino] thiophene-2-carboxylate.
What is the SMILES notation for [1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylideneamino] thiophene-2-carboxylate?
The canonical SMILES for [1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylideneamino] thiophene-2-carboxylate is CC(=NOC(=O)c1cccs1)c1sc(C)nc1C.
What is the InChIKey of [1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylideneamino] thiophene-2-carboxylate?
The InChIKey is KJNKAHHALVGEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-7-11(18-9(3)13-7)8(2)14-16-12(15)10-5-4-6-17-10/h4-6H,1-3H3.
What are the key properties of [1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylideneamino] thiophene-2-carboxylate?
[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylideneamino] thiophene-2-carboxylate has a molecular weight of 280.37 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylideneamino] thiophene-2-carboxylate is sourced from PubChem (CID 1491498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).