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

C17H12ClFN2O2S — CID 90643516

IUPACethyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccncc2)nc1-c1ccc(F)cc1Cl
InChIInChI=1S/C17H12ClFN2O2S/c1-2-23-17(22)15-14(12-4-3-11(19)9-13(12)18)21-16(24-15)10-5-7-20-8-6-10/h3-9H,2H2,1H3
InChIKeyDCMSOGLVNBWRDC-UHFFFAOYSA-N
MW362.81 g/mol
LogP4.84
Rot. Bonds4

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

ethyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate (PubChem CID 90643516) has the molecular formula C17H12ClFN2O2S and a molecular weight of 362.81 g/mol. Its IUPAC name is ethyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate
PubChem CID90643516
Molecular FormulaC17H12ClFN2O2S
Molecular Weight362.81 g/mol
Exact Mass362.03
IUPAC Nameethyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccncc2)nc1-c1ccc(F)cc1Cl
InChIInChI=1S/C17H12ClFN2O2S/c1-2-23-17(22)15-14(12-4-3-11(19)9-13(12)18)21-16(24-15)10-5-7-20-8-6-10/h3-9H,2H2,1H3
InChIKeyDCMSOGLVNBWRDC-UHFFFAOYSA-N
XLogP4.84
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 73012807
CID 73012807
CID 90643515
CID 90643515
CID 90643517
CID 90643517
CID 90643518
CID 90643518
CID 90643519
CID 90643519
CID 118709538
CID 118709538
CID 118709540
CID 118709540
CID 2458296
CID 2458296
CID 619089
CID 619089
CID 90643520
CID 90643520
CID 44384908
CID 44384908
CID 2740489
CID 2740489

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate (CID 90643516) is ethyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccncc2)nc1-c1ccc(F)cc1Cl.
What is the InChIKey of ethyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate?
The InChIKey is DCMSOGLVNBWRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O2S/c1-2-23-17(22)15-14(12-4-3-11(19)9-13(12)18)21-16(24-15)10-5-7-20-8-6-10/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate?
ethyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate has a molecular weight of 362.81 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 90643516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).