ethyl 4-[2-[(2-tert-butyl-6-phenylphenyl)carbamoyl]-1,3-thiazol-4-yl]benzoate

C29H28N2O3S — CID 143737114

IUPACethyl 4-[2-[(2-tert-butyl-6-phenylphenyl)carbamoyl]-1,3-thiazol-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2csc(C(=O)Nc3c(-c4ccccc4)cccc3C(C)(C)C)n2)cc1
InChIInChI=1S/C29H28N2O3S/c1-5-34-28(33)21-16-14-20(15-17-21)24-18-35-27(30-24)26(32)31-25-22(19-10-7-6-8-11-19)12-9-13-23(25)29(2,3)4/h6-18H,5H2,1-4H3,(H,31,32)
InChIKeyGCCBWJWULZUPAW-UHFFFAOYSA-N
MW484.62 g/mol
LogP7.20
Rot. Bonds6

About ethyl 4-[2-[(2-tert-butyl-6-phenylphenyl)carbamoyl]-1,3-thiazol-4-yl]benzoate

ethyl 4-[2-[(2-tert-butyl-6-phenylphenyl)carbamoyl]-1,3-thiazol-4-yl]benzoate (PubChem CID 143737114) has the molecular formula C29H28N2O3S and a molecular weight of 484.62 g/mol. Its IUPAC name is ethyl 4-[2-[(2-tert-butyl-6-phenylphenyl)carbamoyl]-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-tert-butyl-6-phenylphenyl)carbamoyl]-1,3-thiazol-4-yl]benzoate
PubChem CID143737114
Molecular FormulaC29H28N2O3S
Molecular Weight484.62 g/mol
Exact Mass484.18
IUPAC Nameethyl 4-[2-[(2-tert-butyl-6-phenylphenyl)carbamoyl]-1,3-thiazol-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2csc(C(=O)Nc3c(-c4ccccc4)cccc3C(C)(C)C)n2)cc1
InChIInChI=1S/C29H28N2O3S/c1-5-34-28(33)21-16-14-20(15-17-21)24-18-35-27(30-24)26(32)31-25-22(19-10-7-6-8-11-19)12-9-13-23(25)29(2,3)4/h6-18H,5H2,1-4H3,(H,31,32)
InChIKeyGCCBWJWULZUPAW-UHFFFAOYSA-N
XLogP7.20
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 161224499
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ethyl 4-[8-(pyridine-2-carbonylamino)naphthalen-1-yl]benzoate
CID 71659694
4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-1,3-thiazole-2-carboxylic acid
CID 59820177
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 2-[(4-methyl-1,3-thiazole-2-carbonyl)amino]benzoate
CID 110696258
ethyl 4-pyridin-3-yl-1,3-thiazole-2-carboxylate;hydrobromide
CID 71756591
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 2-(4-methoxycarbonylphenyl)benzoate
CID 170872162
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-phenylbenzamide
CID 3308072
ethyl 4-[[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]benzoate
CID 138989702
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CID 22374006

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-tert-butyl-6-phenylphenyl)carbamoyl]-1,3-thiazol-4-yl]benzoate?
The IUPAC name of ethyl 4-[2-[(2-tert-butyl-6-phenylphenyl)carbamoyl]-1,3-thiazol-4-yl]benzoate (CID 143737114) is ethyl 4-[2-[(2-tert-butyl-6-phenylphenyl)carbamoyl]-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-[(2-tert-butyl-6-phenylphenyl)carbamoyl]-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for ethyl 4-[2-[(2-tert-butyl-6-phenylphenyl)carbamoyl]-1,3-thiazol-4-yl]benzoate is CCOC(=O)c1ccc(-c2csc(C(=O)Nc3c(-c4ccccc4)cccc3C(C)(C)C)n2)cc1.
What is the InChIKey of ethyl 4-[2-[(2-tert-butyl-6-phenylphenyl)carbamoyl]-1,3-thiazol-4-yl]benzoate?
The InChIKey is GCCBWJWULZUPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3S/c1-5-34-28(33)21-16-14-20(15-17-21)24-18-35-27(30-24)26(32)31-25-22(19-10-7-6-8-11-19)12-9-13-23(25)29(2,3)4/h6-18H,5H2,1-4H3,(H,31,32).
What are the key properties of ethyl 4-[2-[(2-tert-butyl-6-phenylphenyl)carbamoyl]-1,3-thiazol-4-yl]benzoate?
ethyl 4-[2-[(2-tert-butyl-6-phenylphenyl)carbamoyl]-1,3-thiazol-4-yl]benzoate has a molecular weight of 484.62 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-tert-butyl-6-phenylphenyl)carbamoyl]-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 143737114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).