methyl 5-butyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate

C12H14N2O2S2 — CID 59345196

IUPACmethyl 5-butyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate
SMILESCCCCc1sc(-c2nccs2)nc1C(=O)OC
InChIInChI=1S/C12H14N2O2S2/c1-3-4-5-8-9(12(15)16-2)14-11(18-8)10-13-6-7-17-10/h6-7H,3-5H2,1-2H3
InChIKeyNPPIYPHDXCBHAP-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.40
Rot. Bonds5

About methyl 5-butyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate

methyl 5-butyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate (PubChem CID 59345196) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is methyl 5-butyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-butyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate
PubChem CID59345196
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Namemethyl 5-butyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate
SMILESCCCCc1sc(-c2nccs2)nc1C(=O)OC
InChIInChI=1S/C12H14N2O2S2/c1-3-4-5-8-9(12(15)16-2)14-11(18-8)10-13-6-7-17-10/h6-7H,3-5H2,1-2H3
InChIKeyNPPIYPHDXCBHAP-UHFFFAOYSA-N
XLogP3.40
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-butyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-butyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate (CID 59345196) is methyl 5-butyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-butyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-butyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate is CCCCc1sc(-c2nccs2)nc1C(=O)OC.
What is the InChIKey of methyl 5-butyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is NPPIYPHDXCBHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-3-4-5-8-9(12(15)16-2)14-11(18-8)10-13-6-7-17-10/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 5-butyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate?
methyl 5-butyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 282.39 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59345196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).