ethyl 5-(4-chlorophenyl)sulfanyl-1,3-thiazole-4-carboxylate

C12H10ClNO2S2 — CID 166887620

IUPACethyl 5-(4-chlorophenyl)sulfanyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1Sc1ccc(Cl)cc1
InChIInChI=1S/C12H10ClNO2S2/c1-2-16-11(15)10-12(17-7-14-10)18-9-5-3-8(13)4-6-9/h3-7H,2H2,1H3
InChIKeyMVZAHQZQTNDEGF-UHFFFAOYSA-N
MW299.80 g/mol
LogP4.12
Rot. Bonds4

About ethyl 5-(4-chlorophenyl)sulfanyl-1,3-thiazole-4-carboxylate

ethyl 5-(4-chlorophenyl)sulfanyl-1,3-thiazole-4-carboxylate (PubChem CID 166887620) has the molecular formula C12H10ClNO2S2 and a molecular weight of 299.80 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)sulfanyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)sulfanyl-1,3-thiazole-4-carboxylate
PubChem CID166887620
Molecular FormulaC12H10ClNO2S2
Molecular Weight299.80 g/mol
Exact Mass298.98
IUPAC Nameethyl 5-(4-chlorophenyl)sulfanyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1Sc1ccc(Cl)cc1
InChIInChI=1S/C12H10ClNO2S2/c1-2-16-11(15)10-12(17-7-14-10)18-9-5-3-8(13)4-6-9/h3-7H,2H2,1H3
InChIKeyMVZAHQZQTNDEGF-UHFFFAOYSA-N
XLogP4.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)sulfanyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)sulfanyl-1,3-thiazole-4-carboxylate (CID 166887620) is ethyl 5-(4-chlorophenyl)sulfanyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)sulfanyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)sulfanyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1ncsc1Sc1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)sulfanyl-1,3-thiazole-4-carboxylate?
The InChIKey is MVZAHQZQTNDEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2S2/c1-2-16-11(15)10-12(17-7-14-10)18-9-5-3-8(13)4-6-9/h3-7H,2H2,1H3.
What are the key properties of ethyl 5-(4-chlorophenyl)sulfanyl-1,3-thiazole-4-carboxylate?
ethyl 5-(4-chlorophenyl)sulfanyl-1,3-thiazole-4-carboxylate has a molecular weight of 299.80 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)sulfanyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 166887620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).