N-[[2-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-5-phenylphenyl]methyl]-4-(4-hydroxyphenyl)-N-methylbenzamide

C31H26N2O4S — CID 91375360

IUPACN-[[2-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-5-phenylphenyl]methyl]-4-(4-hydroxyphenyl)-N-methylbenzamide
SMILESCN(Cc1cc(-c2ccccc2)ccc1Cc1sc(=O)[nH]c1O)C(=O)c1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C31H26N2O4S/c1-33(30(36)23-9-7-21(8-10-23)22-13-15-27(34)16-14-22)19-26-17-24(20-5-3-2-4-6-20)11-12-25(26)18-28-29(35)32-31(37)38-28/h2-17,34-35H,18-19H2,1H3,(H,32,37)
InChIKeyYWISGEQSLVMEBD-UHFFFAOYSA-N
MW522.63 g/mol
LogP6.04
Rot. Bonds7

About N-[[2-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-5-phenylphenyl]methyl]-4-(4-hydroxyphenyl)-N-methylbenzamide

N-[[2-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-5-phenylphenyl]methyl]-4-(4-hydroxyphenyl)-N-methylbenzamide (PubChem CID 91375360) has the molecular formula C31H26N2O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[[2-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-5-phenylphenyl]methyl]-4-(4-hydroxyphenyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[[2-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-5-phenylphenyl]methyl]-4-(4-hydroxyphenyl)-N-methylbenzamide
PubChem CID91375360
Molecular FormulaC31H26N2O4S
Molecular Weight522.63 g/mol
Exact Mass522.16
IUPAC NameN-[[2-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-5-phenylphenyl]methyl]-4-(4-hydroxyphenyl)-N-methylbenzamide
SMILESCN(Cc1cc(-c2ccccc2)ccc1Cc1sc(=O)[nH]c1O)C(=O)c1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C31H26N2O4S/c1-33(30(36)23-9-7-21(8-10-23)22-13-15-27(34)16-14-22)19-26-17-24(20-5-3-2-4-6-20)11-12-25(26)18-28-29(35)32-31(37)38-28/h2-17,34-35H,18-19H2,1H3,(H,32,37)
InChIKeyYWISGEQSLVMEBD-UHFFFAOYSA-N
XLogP6.04
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]methyl]-N-methyl-3-phenylpropanamide
CID 90843738
1-hydroxy-N-[[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]methyl]-N-methylnaphthalene-2-carboxamide
CID 91611980
tert-butyl N-[[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]methyl]-N-methylcarbamate
CID 91430904
4-hydroxy-N-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 60631099
1-[[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]methyl]-3-phenylurea
CID 90693218
10-[[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]methyl-methylamino]-2-methyl-10-oxodecanoic acid
CID 91184546
4-hydroxy-5-[[4-(2-phenylethyl)phenyl]methyl]-3H-1,3-thiazol-2-one
CID 91934054
N-[2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]ethyl]-4-methylsulfanylbenzamide
CID 90848030
4-(dimethylamino)-N-[2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]ethyl]naphthalene-1-carboxamide
CID 91596471
4-hydroxy-5-[(5-phenylfuran-2-yl)methyl]-3H-1,3-thiazol-2-one
CID 90699338
N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-phenylbenzamide
CID 19456480
N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-N-methyl-4-phenylbenzamide
CID 10029218

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-5-phenylphenyl]methyl]-4-(4-hydroxyphenyl)-N-methylbenzamide?
The IUPAC name of N-[[2-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-5-phenylphenyl]methyl]-4-(4-hydroxyphenyl)-N-methylbenzamide (CID 91375360) is N-[[2-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-5-phenylphenyl]methyl]-4-(4-hydroxyphenyl)-N-methylbenzamide.
What is the SMILES notation for N-[[2-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-5-phenylphenyl]methyl]-4-(4-hydroxyphenyl)-N-methylbenzamide?
The canonical SMILES for N-[[2-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-5-phenylphenyl]methyl]-4-(4-hydroxyphenyl)-N-methylbenzamide is CN(Cc1cc(-c2ccccc2)ccc1Cc1sc(=O)[nH]c1O)C(=O)c1ccc(-c2ccc(O)cc2)cc1.
What is the InChIKey of N-[[2-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-5-phenylphenyl]methyl]-4-(4-hydroxyphenyl)-N-methylbenzamide?
The InChIKey is YWISGEQSLVMEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O4S/c1-33(30(36)23-9-7-21(8-10-23)22-13-15-27(34)16-14-22)19-26-17-24(20-5-3-2-4-6-20)11-12-25(26)18-28-29(35)32-31(37)38-28/h2-17,34-35H,18-19H2,1H3,(H,32,37).
What are the key properties of N-[[2-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-5-phenylphenyl]methyl]-4-(4-hydroxyphenyl)-N-methylbenzamide?
N-[[2-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-5-phenylphenyl]methyl]-4-(4-hydroxyphenyl)-N-methylbenzamide has a molecular weight of 522.63 g/mol, XLogP of 6.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-5-phenylphenyl]methyl]-4-(4-hydroxyphenyl)-N-methylbenzamide is sourced from PubChem (CID 91375360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).