1-[4-[4-[3-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C29H26N2O4S — CID 71266205

IUPAC1-[4-[4-[3-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1COC(=O)Nc1c(C)nsc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C29H26N2O4S/c1-18-5-3-4-6-23(18)17-35-28(34)30-25-19(2)31-36-26(25)22-9-7-20(8-10-22)21-11-13-24(14-12-21)29(15-16-29)27(32)33/h3-14H,15-17H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyVQAPQJBYPIHCLA-UHFFFAOYSA-N
MW498.60 g/mol
LogP6.96
Rot. Bonds7

About 1-[4-[4-[3-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[3-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71266205) has the molecular formula C29H26N2O4S and a molecular weight of 498.60 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[3-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID71266205
Molecular FormulaC29H26N2O4S
Molecular Weight498.60 g/mol
Exact Mass498.16
IUPAC Name1-[4-[4-[3-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1COC(=O)Nc1c(C)nsc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C29H26N2O4S/c1-18-5-3-4-6-23(18)17-35-28(34)30-25-19(2)31-36-26(25)22-9-7-20(8-10-22)21-11-13-24(14-12-21)29(15-16-29)27(32)33/h3-14H,15-17H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyVQAPQJBYPIHCLA-UHFFFAOYSA-N
XLogP6.96
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

sodium 1-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 144534000
1-[4-[4-[3-chloro-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 144533464
methyl 1-[4-[4-[3-methyl-4-[(1-phenylcyclopropyl)oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71266086
1-[4-[4-[3-methyl-4-[2-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 67479846
methyl 1-[4-[4-[4-[(3-fluorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71266280
methyl 1-[4-[4-[4-[(3-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71265789
sodium;1-[4-[3-chloro-4-[4-[(2-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate;ethane
CID 144533271
methyl 1-[4-[4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 89452967
1-[4-[4-[3-methyl-4-[[(E)-4-methyl-3-propylhex-3-en-2-yl]oxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 144533475
lithium;(2,3-dichlorophenyl)methanol;1-[4-[4-[4-[(2,3-dichlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;(2,3-dichlorophenyl)methyl N-(5-iodo-3-methyl-1,2-thiazol-4-yl)carbamate;5-iodo-3-methyl-1,2-thiazole-4-carboxylic acid;methane;methyl 1-[4-[4-[4-[(2,3-dichlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate;methyl 1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate;hydroxide
CID 158441784
methyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate
CID 71266464
1-[4-[4-[4-(ethoxycarbonylamino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66964442

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[3-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71266205) is 1-[4-[4-[3-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[3-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[3-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1ccccc1COC(=O)Nc1c(C)nsc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[3-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is VQAPQJBYPIHCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4S/c1-18-5-3-4-6-23(18)17-35-28(34)30-25-19(2)31-36-26(25)22-9-7-20(8-10-22)21-11-13-24(14-12-21)29(15-16-29)27(32)33/h3-14H,15-17H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of 1-[4-[4-[3-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[3-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 498.60 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71266205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).