ethyl 5-(benzenesulfonyl)-1,3-thiazole-2-carboxylate

C12H11NO4S2 — CID 130314037

IUPACethyl 5-(benzenesulfonyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1ncc(S(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C12H11NO4S2/c1-2-17-12(14)11-13-8-10(18-11)19(15,16)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyMDMJYDFPSCCPQZ-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.15
Rot. Bonds4

About ethyl 5-(benzenesulfonyl)-1,3-thiazole-2-carboxylate

ethyl 5-(benzenesulfonyl)-1,3-thiazole-2-carboxylate (PubChem CID 130314037) has the molecular formula C12H11NO4S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is ethyl 5-(benzenesulfonyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzenesulfonyl)-1,3-thiazole-2-carboxylate
PubChem CID130314037
Molecular FormulaC12H11NO4S2
Molecular Weight297.36 g/mol
Exact Mass297.01
IUPAC Nameethyl 5-(benzenesulfonyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1ncc(S(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C12H11NO4S2/c1-2-17-12(14)11-13-8-10(18-11)19(15,16)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyMDMJYDFPSCCPQZ-UHFFFAOYSA-N
XLogP2.15
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzenesulfonyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 5-(benzenesulfonyl)-1,3-thiazole-2-carboxylate (CID 130314037) is ethyl 5-(benzenesulfonyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(benzenesulfonyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(benzenesulfonyl)-1,3-thiazole-2-carboxylate is CCOC(=O)c1ncc(S(=O)(=O)c2ccccc2)s1.
What is the InChIKey of ethyl 5-(benzenesulfonyl)-1,3-thiazole-2-carboxylate?
The InChIKey is MDMJYDFPSCCPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S2/c1-2-17-12(14)11-13-8-10(18-11)19(15,16)9-6-4-3-5-7-9/h3-8H,2H2,1H3.
What are the key properties of ethyl 5-(benzenesulfonyl)-1,3-thiazole-2-carboxylate?
ethyl 5-(benzenesulfonyl)-1,3-thiazole-2-carboxylate has a molecular weight of 297.36 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzenesulfonyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 130314037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).