ethyl 2-[5-(3-chloro-2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate

C17H19ClFNO2S — CID 160884615

IUPACethyl 2-[5-(3-chloro-2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CCCCCc2cccc(Cl)c2F)n1
InChIInChI=1S/C17H19ClFNO2S/c1-2-22-17(21)14-11-23-15(20-14)10-5-3-4-7-12-8-6-9-13(18)16(12)19/h6,8-9,11H,2-5,7,10H2,1H3
InChIKeySNLZPECZUCFJED-UHFFFAOYSA-N
MW355.86 g/mol
LogP5.07
Rot. Bonds8

About ethyl 2-[5-(3-chloro-2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate

ethyl 2-[5-(3-chloro-2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate (PubChem CID 160884615) has the molecular formula C17H19ClFNO2S and a molecular weight of 355.86 g/mol. Its IUPAC name is ethyl 2-[5-(3-chloro-2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-(3-chloro-2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate
PubChem CID160884615
Molecular FormulaC17H19ClFNO2S
Molecular Weight355.86 g/mol
Exact Mass355.08
IUPAC Nameethyl 2-[5-(3-chloro-2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CCCCCc2cccc(Cl)c2F)n1
InChIInChI=1S/C17H19ClFNO2S/c1-2-22-17(21)14-11-23-15(20-14)10-5-3-4-7-12-8-6-9-13(18)16(12)19/h6,8-9,11H,2-5,7,10H2,1H3
InChIKeySNLZPECZUCFJED-UHFFFAOYSA-N
XLogP5.07
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.86
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(16-hydroxyhexadecyl)-1,3-thiazole-4-carboxylate
CID 67114340
(2-chlorophenyl)methyl 2-(2-aminoethyl)-1,3-thiazole-4-carboxylate
CID 66372721
ethyl 2-(2,6-dichloroanilino)-1,3-thiazole-4-carboxylate
CID 80568594
ethyl 2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 80567979
ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate
CID 102278062
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
ethyl 2-[[(2-chlorobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 42768165
prop-2-enyl 2-[8-(4-prop-2-enoxycarbonyl-1,3-thiazol-2-yl)octyl]-1,3-thiazole-4-carboxylate
CID 177386754
ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103109385
methyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 113306457
ethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786399
ethyl 2-[[5-chloro-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786522

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(3-chloro-2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[5-(3-chloro-2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate (CID 160884615) is ethyl 2-[5-(3-chloro-2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[5-(3-chloro-2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[5-(3-chloro-2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CCCCCc2cccc(Cl)c2F)n1.
What is the InChIKey of ethyl 2-[5-(3-chloro-2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is SNLZPECZUCFJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO2S/c1-2-22-17(21)14-11-23-15(20-14)10-5-3-4-7-12-8-6-9-13(18)16(12)19/h6,8-9,11H,2-5,7,10H2,1H3.
What are the key properties of ethyl 2-[5-(3-chloro-2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[5-(3-chloro-2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 355.86 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(3-chloro-2-fluorophenyl)pentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 160884615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).