methyl 6-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]pyridine-2-carboxylate

C21H21ClN2O2S — CID 156850237

IUPACmethyl 6-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2nc(-c3ccc(C)c(Cl)c3)c(CC(C)C)s2)n1
InChIInChI=1S/C21H21ClN2O2S/c1-12(2)10-18-19(14-9-8-13(3)15(22)11-14)24-20(27-18)16-6-5-7-17(23-16)21(25)26-4/h5-9,11-12H,10H2,1-4H3
InChIKeyOHLRBMFNLILWLG-UHFFFAOYSA-N
MW400.93 g/mol
LogP5.82
Rot. Bonds5

About methyl 6-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]pyridine-2-carboxylate

methyl 6-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]pyridine-2-carboxylate (PubChem CID 156850237) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is methyl 6-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]pyridine-2-carboxylate
PubChem CID156850237
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Namemethyl 6-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2nc(-c3ccc(C)c(Cl)c3)c(CC(C)C)s2)n1
InChIInChI=1S/C21H21ClN2O2S/c1-12(2)10-18-19(14-9-8-13(3)15(22)11-14)24-20(27-18)16-6-5-7-17(23-16)21(25)26-4/h5-9,11-12H,10H2,1-4H3
InChIKeyOHLRBMFNLILWLG-UHFFFAOYSA-N
XLogP5.82
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.93
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 6-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(3-methoxyphenyl)thiophene-2-carboxylate
CID 167489359
2-bromo-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid
CID 156849580
2-benzamido-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid;ethane
CID 156850176
3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[(2-hydroxyphenyl)methyl]amino]propanoic acid
CID 156849565
methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylbenzoate
CID 156850124
lithium;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid;methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylate;hydroxide
CID 167692077
3-[1,3-benzodioxol-4-ylmethyl-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 156850102
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid
CID 156849389
methyl 6-(3-chloro-4-methylphenyl)pyrimidine-4-carboxylate
CID 67218962
methyl 4-chloro-5-(2-methylpropyl)thiophene-2-carboxylate
CID 97034573
1-[6-[5-(3-chloro-4-methylphenyl)-3-ethyl-4-(2-methylpropyl)-3H-pyrrol-2-yl]-2-pyridinyl]prop-2-en-1-one
CID 156850138
methyl 6-(8-amino-5-chloronaphthalen-2-yl)pyridine-2-carboxylate
CID 162527864

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]pyridine-2-carboxylate (CID 156850237) is methyl 6-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]pyridine-2-carboxylate is COC(=O)c1cccc(-c2nc(-c3ccc(C)c(Cl)c3)c(CC(C)C)s2)n1.
What is the InChIKey of methyl 6-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]pyridine-2-carboxylate?
The InChIKey is OHLRBMFNLILWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-12(2)10-18-19(14-9-8-13(3)15(22)11-14)24-20(27-18)16-6-5-7-17(23-16)21(25)26-4/h5-9,11-12H,10H2,1-4H3.
What are the key properties of methyl 6-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]pyridine-2-carboxylate?
methyl 6-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]pyridine-2-carboxylate has a molecular weight of 400.93 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 156850237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).