ethyl 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate

C17H12Cl2N2O2S — CID 90643518

IUPACethyl 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccncc2)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H12Cl2N2O2S/c1-2-23-17(22)15-14(12-4-3-11(18)9-13(12)19)21-16(24-15)10-5-7-20-8-6-10/h3-9H,2H2,1H3
InChIKeyBFXKKVCGVIOJBH-UHFFFAOYSA-N
MW379.27 g/mol
LogP5.36
Rot. Bonds4

About ethyl 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate

ethyl 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate (PubChem CID 90643518) has the molecular formula C17H12Cl2N2O2S and a molecular weight of 379.27 g/mol. Its IUPAC name is ethyl 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate
PubChem CID90643518
Molecular FormulaC17H12Cl2N2O2S
Molecular Weight379.27 g/mol
Exact Mass378.00
IUPAC Nameethyl 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccncc2)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H12Cl2N2O2S/c1-2-23-17(22)15-14(12-4-3-11(18)9-13(12)19)21-16(24-15)10-5-7-20-8-6-10/h3-9H,2H2,1H3
InChIKeyBFXKKVCGVIOJBH-UHFFFAOYSA-N
XLogP5.36
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.27
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate (CID 90643518) is ethyl 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccncc2)nc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate?
The InChIKey is BFXKKVCGVIOJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O2S/c1-2-23-17(22)15-14(12-4-3-11(18)9-13(12)19)21-16(24-15)10-5-7-20-8-6-10/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate?
ethyl 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate has a molecular weight of 379.27 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dichlorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 90643518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).