methyl 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(3-methoxyphenyl)thiophene-2-carboxylate

C27H27ClN2O3S2 — CID 167489359

IUPACmethyl 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(3-methoxyphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(OC)c2)cc1Nc1nc(-c2ccc(C)c(Cl)c2)c(CC(C)C)s1
InChIInChI=1S/C27H27ClN2O3S2/c1-15(2)11-23-24(18-10-9-16(3)20(28)13-18)30-27(35-23)29-21-14-22(34-25(21)26(31)33-5)17-7-6-8-19(12-17)32-4/h6-10,12-15H,11H2,1-5H3,(H,29,30)
InChIKeyFFGNMRNLXUVGSY-UHFFFAOYSA-N
MW527.11 g/mol
LogP8.24
Rot. Bonds8

About methyl 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(3-methoxyphenyl)thiophene-2-carboxylate

methyl 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(3-methoxyphenyl)thiophene-2-carboxylate (PubChem CID 167489359) has the molecular formula C27H27ClN2O3S2 and a molecular weight of 527.11 g/mol. Its IUPAC name is methyl 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(3-methoxyphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(3-methoxyphenyl)thiophene-2-carboxylate
PubChem CID167489359
Molecular FormulaC27H27ClN2O3S2
Molecular Weight527.11 g/mol
Exact Mass526.12
IUPAC Namemethyl 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(3-methoxyphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(OC)c2)cc1Nc1nc(-c2ccc(C)c(Cl)c2)c(CC(C)C)s1
InChIInChI=1S/C27H27ClN2O3S2/c1-15(2)11-23-24(18-10-9-16(3)20(28)13-18)30-27(35-23)29-21-14-22(34-25(21)26(31)33-5)17-7-6-8-19(12-17)32-4/h6-10,12-15H,11H2,1-5H3,(H,29,30)
InChIKeyFFGNMRNLXUVGSY-UHFFFAOYSA-N
XLogP8.24
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.11
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylthiophene-2-carboxylic acid
CID 156849389
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
CID 156850214
methyl 6-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]pyridine-2-carboxylate
CID 156850237
methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylbenzoate
CID 156850124
tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]ethyl]carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 167681643
2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-phenylpyridine-3-carboxylic acid
CID 156849001
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
2-[[5-(2-methylpropyl)-4-(3-propoxyphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 168739584
5-chloro-2-[[4-(3-chloro-4-methylphenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
CID 156849609
methyl 5-(4-methoxyphenyl)-3-(methylamino)thiophene-2-carboxylate
CID 142601231
N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 2810041
2-[[4-[3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(1-methylsulfanylethenyl)pyridine-3-carboxylic acid
CID 167489290

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(3-methoxyphenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(3-methoxyphenyl)thiophene-2-carboxylate (CID 167489359) is methyl 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(3-methoxyphenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(3-methoxyphenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(3-methoxyphenyl)thiophene-2-carboxylate is COC(=O)c1sc(-c2cccc(OC)c2)cc1Nc1nc(-c2ccc(C)c(Cl)c2)c(CC(C)C)s1.
What is the InChIKey of methyl 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(3-methoxyphenyl)thiophene-2-carboxylate?
The InChIKey is FFGNMRNLXUVGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O3S2/c1-15(2)11-23-24(18-10-9-16(3)20(28)13-18)30-27(35-23)29-21-14-22(34-25(21)26(31)33-5)17-7-6-8-19(12-17)32-4/h6-10,12-15H,11H2,1-5H3,(H,29,30).
What are the key properties of methyl 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(3-methoxyphenyl)thiophene-2-carboxylate?
methyl 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(3-methoxyphenyl)thiophene-2-carboxylate has a molecular weight of 527.11 g/mol, XLogP of 8.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(3-methoxyphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 167489359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).