ethyl 2-(3,4-dichloroanilino)-1,3-thiazole-4-carboxylate

C12H10Cl2N2O2S — CID 2744009

IUPACethyl 2-(3,4-dichloroanilino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C12H10Cl2N2O2S/c1-2-18-11(17)10-6-19-12(16-10)15-7-3-4-8(13)9(14)5-7/h3-6H,2H2,1H3,(H,15,16)
InChIKeyHYHCZPDOSLARAB-UHFFFAOYSA-N
MW317.20 g/mol
LogP4.37
Rot. Bonds4

About ethyl 2-(3,4-dichloroanilino)-1,3-thiazole-4-carboxylate

ethyl 2-(3,4-dichloroanilino)-1,3-thiazole-4-carboxylate (PubChem CID 2744009) has the molecular formula C12H10Cl2N2O2S and a molecular weight of 317.20 g/mol. Its IUPAC name is ethyl 2-(3,4-dichloroanilino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,4-dichloroanilino)-1,3-thiazole-4-carboxylate
PubChem CID2744009
Molecular FormulaC12H10Cl2N2O2S
Molecular Weight317.20 g/mol
Exact Mass315.98
IUPAC Nameethyl 2-(3,4-dichloroanilino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C12H10Cl2N2O2S/c1-2-18-11(17)10-6-19-12(16-10)15-7-3-4-8(13)9(14)5-7/h3-6H,2H2,1H3,(H,15,16)
InChIKeyHYHCZPDOSLARAB-UHFFFAOYSA-N
XLogP4.37
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dichloroanilino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(3,4-dichloroanilino)-1,3-thiazole-4-carboxylate (CID 2744009) is ethyl 2-(3,4-dichloroanilino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3,4-dichloroanilino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3,4-dichloroanilino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of ethyl 2-(3,4-dichloroanilino)-1,3-thiazole-4-carboxylate?
The InChIKey is HYHCZPDOSLARAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O2S/c1-2-18-11(17)10-6-19-12(16-10)15-7-3-4-8(13)9(14)5-7/h3-6H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 2-(3,4-dichloroanilino)-1,3-thiazole-4-carboxylate?
ethyl 2-(3,4-dichloroanilino)-1,3-thiazole-4-carboxylate has a molecular weight of 317.20 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dichloroanilino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2744009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).