methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylbenzoate

C27H24Cl2N2O2S — CID 156850124

IUPACmethyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylbenzoate
SMILESCOC(=O)c1cc(Nc2nc(-c3ccc(Cl)c(Cl)c3)c(CC(C)C)s2)cc(-c2ccccc2)c1
InChIInChI=1S/C27H24Cl2N2O2S/c1-16(2)11-24-25(18-9-10-22(28)23(29)15-18)31-27(34-24)30-21-13-19(17-7-5-4-6-8-17)12-20(14-21)26(32)33-3/h4-10,12-16H,11H2,1-3H3,(H,30,31)
InChIKeyRWVLNNBNZIOQPN-UHFFFAOYSA-N
MW511.47 g/mol
LogP8.51
Rot. Bonds7

About methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylbenzoate

methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylbenzoate (PubChem CID 156850124) has the molecular formula C27H24Cl2N2O2S and a molecular weight of 511.47 g/mol. Its IUPAC name is methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylbenzoate
PubChem CID156850124
Molecular FormulaC27H24Cl2N2O2S
Molecular Weight511.47 g/mol
Exact Mass510.09
IUPAC Namemethyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylbenzoate
SMILESCOC(=O)c1cc(Nc2nc(-c3ccc(Cl)c(Cl)c3)c(CC(C)C)s2)cc(-c2ccccc2)c1
InChIInChI=1S/C27H24Cl2N2O2S/c1-16(2)11-24-25(18-9-10-22(28)23(29)15-18)31-27(34-24)30-21-13-19(17-7-5-4-6-8-17)12-20(14-21)26(32)33-3/h4-10,12-16H,11H2,1-3H3,(H,30,31)
InChIKeyRWVLNNBNZIOQPN-UHFFFAOYSA-N
XLogP8.51
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.47
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylbenzoate with MolForge

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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
2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-4-phenylpyridine-3-carboxylic acid
CID 156849001
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
[5-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-hydroxyphenyl] formate
CID 166023428
methyl 3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(3-methoxyphenyl)thiophene-2-carboxylate
CID 167489359
methyl 4-[[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoate
CID 126050772
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(4-fluorophenyl)thiophene-2-carboxylic acid
CID 156850214
methyl 3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565454
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-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-2-(thiophene-2-carbonylamino)propanoic acid
CID 166727668
2-[2-anilino-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 23913706
methyl 4-[(4-phenyl-5-propyl-1,3-thiazol-2-yl)amino]benzoate
CID 1111717

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylbenzoate?
The IUPAC name of methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylbenzoate (CID 156850124) is methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylbenzoate.
What is the SMILES notation for methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylbenzoate?
The canonical SMILES for methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylbenzoate is COC(=O)c1cc(Nc2nc(-c3ccc(Cl)c(Cl)c3)c(CC(C)C)s2)cc(-c2ccccc2)c1.
What is the InChIKey of methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylbenzoate?
The InChIKey is RWVLNNBNZIOQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O2S/c1-16(2)11-24-25(18-9-10-22(28)23(29)15-18)31-27(34-24)30-21-13-19(17-7-5-4-6-8-17)12-20(14-21)26(32)33-3/h4-10,12-16H,11H2,1-3H3,(H,30,31).
What are the key properties of methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylbenzoate?
methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylbenzoate has a molecular weight of 511.47 g/mol, XLogP of 8.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-phenylbenzoate is sourced from PubChem (CID 156850124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).