ethyl 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-1,3-thiazole-4-carboxylate

C12H14N2O4S3 — CID 51108617

IUPACethyl 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NS(=O)(=O)c2cc(C)sc2C)n1
InChIInChI=1S/C12H14N2O4S3/c1-4-18-11(15)9-6-19-12(13-9)14-21(16,17)10-5-7(2)20-8(10)3/h5-6H,4H2,1-3H3,(H,13,14)
InChIKeyXLBIHUVQIWTURS-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.80
Rot. Bonds5

About ethyl 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-1,3-thiazole-4-carboxylate

ethyl 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-1,3-thiazole-4-carboxylate (PubChem CID 51108617) has the molecular formula C12H14N2O4S3 and a molecular weight of 346.46 g/mol. Its IUPAC name is ethyl 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-1,3-thiazole-4-carboxylate
PubChem CID51108617
Molecular FormulaC12H14N2O4S3
Molecular Weight346.46 g/mol
Exact Mass346.01
IUPAC Nameethyl 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NS(=O)(=O)c2cc(C)sc2C)n1
InChIInChI=1S/C12H14N2O4S3/c1-4-18-11(15)9-6-19-12(13-9)14-21(16,17)10-5-7(2)20-8(10)3/h5-6H,4H2,1-3H3,(H,13,14)
InChIKeyXLBIHUVQIWTURS-UHFFFAOYSA-N
XLogP2.80
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-1,3-thiazole-4-carboxylate (CID 51108617) is ethyl 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NS(=O)(=O)c2cc(C)sc2C)n1.
What is the InChIKey of ethyl 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is XLBIHUVQIWTURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S3/c1-4-18-11(15)9-6-19-12(13-9)14-21(16,17)10-5-7(2)20-8(10)3/h5-6H,4H2,1-3H3,(H,13,14).
What are the key properties of ethyl 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-1,3-thiazole-4-carboxylate?
ethyl 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 346.46 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 51108617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).