[2-(6-chloro-3-pyridinyl)-5-methyl-1,3-thiazol-4-yl] thiophene-2-carboxylate

C14H9ClN2O2S2 — CID 1474042

IUPAC[2-(6-chloro-3-pyridinyl)-5-methyl-1,3-thiazol-4-yl] thiophene-2-carboxylate
SMILESCc1sc(-c2ccc(Cl)nc2)nc1OC(=O)c1cccs1
InChIInChI=1S/C14H9ClN2O2S2/c1-8-12(19-14(18)10-3-2-6-20-10)17-13(21-8)9-4-5-11(15)16-7-9/h2-7H,1H3
InChIKeyKTZCFYRDPYZULV-UHFFFAOYSA-N
MW336.83 g/mol
LogP4.45
Rot. Bonds3

About [2-(6-chloro-3-pyridinyl)-5-methyl-1,3-thiazol-4-yl] thiophene-2-carboxylate

[2-(6-chloro-3-pyridinyl)-5-methyl-1,3-thiazol-4-yl] thiophene-2-carboxylate (PubChem CID 1474042) has the molecular formula C14H9ClN2O2S2 and a molecular weight of 336.83 g/mol. Its IUPAC name is [2-(6-chloro-3-pyridinyl)-5-methyl-1,3-thiazol-4-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(6-chloro-3-pyridinyl)-5-methyl-1,3-thiazol-4-yl] thiophene-2-carboxylate
PubChem CID1474042
Molecular FormulaC14H9ClN2O2S2
Molecular Weight336.83 g/mol
Exact Mass335.98
IUPAC Name[2-(6-chloro-3-pyridinyl)-5-methyl-1,3-thiazol-4-yl] thiophene-2-carboxylate
SMILESCc1sc(-c2ccc(Cl)nc2)nc1OC(=O)c1cccs1
InChIInChI=1S/C14H9ClN2O2S2/c1-8-12(19-14(18)10-3-2-6-20-10)17-13(21-8)9-4-5-11(15)16-7-9/h2-7H,1H3
InChIKeyKTZCFYRDPYZULV-UHFFFAOYSA-N
XLogP4.45
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.83
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(6-chloro-3-pyridinyl)-5-methyl-1,3-thiazol-4-yl] thiophene-2-carboxylate?
The IUPAC name of [2-(6-chloro-3-pyridinyl)-5-methyl-1,3-thiazol-4-yl] thiophene-2-carboxylate (CID 1474042) is [2-(6-chloro-3-pyridinyl)-5-methyl-1,3-thiazol-4-yl] thiophene-2-carboxylate.
What is the SMILES notation for [2-(6-chloro-3-pyridinyl)-5-methyl-1,3-thiazol-4-yl] thiophene-2-carboxylate?
The canonical SMILES for [2-(6-chloro-3-pyridinyl)-5-methyl-1,3-thiazol-4-yl] thiophene-2-carboxylate is Cc1sc(-c2ccc(Cl)nc2)nc1OC(=O)c1cccs1.
What is the InChIKey of [2-(6-chloro-3-pyridinyl)-5-methyl-1,3-thiazol-4-yl] thiophene-2-carboxylate?
The InChIKey is KTZCFYRDPYZULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O2S2/c1-8-12(19-14(18)10-3-2-6-20-10)17-13(21-8)9-4-5-11(15)16-7-9/h2-7H,1H3.
What are the key properties of [2-(6-chloro-3-pyridinyl)-5-methyl-1,3-thiazol-4-yl] thiophene-2-carboxylate?
[2-(6-chloro-3-pyridinyl)-5-methyl-1,3-thiazol-4-yl] thiophene-2-carboxylate has a molecular weight of 336.83 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-chloro-3-pyridinyl)-5-methyl-1,3-thiazol-4-yl] thiophene-2-carboxylate is sourced from PubChem (CID 1474042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).