ethyl [4-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylcarbamoyl]phenyl] carbonate

C27H24N2O4S — CID 108761174

IUPACethyl [4-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2ccc(-c3nc(-c4ccc(C)cc4)cs3)cc2)cc1
InChIInChI=1S/C27H24N2O4S/c1-3-32-27(31)33-23-14-12-21(13-15-23)25(30)28-16-19-6-10-22(11-7-19)26-29-24(17-34-26)20-8-4-18(2)5-9-20/h4-15,17H,3,16H2,1-2H3,(H,28,30)
InChIKeyCJXFIAUFYAVWLG-UHFFFAOYSA-N
MW472.57 g/mol
LogP6.25
Rot. Bonds7

About ethyl [4-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylcarbamoyl]phenyl] carbonate

ethyl [4-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylcarbamoyl]phenyl] carbonate (PubChem CID 108761174) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is ethyl [4-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylcarbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylcarbamoyl]phenyl] carbonate
PubChem CID108761174
Molecular FormulaC27H24N2O4S
Molecular Weight472.57 g/mol
Exact Mass472.15
IUPAC Nameethyl [4-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2ccc(-c3nc(-c4ccc(C)cc4)cs3)cc2)cc1
InChIInChI=1S/C27H24N2O4S/c1-3-32-27(31)33-23-14-12-21(13-15-23)25(30)28-16-19-6-10-22(11-7-19)26-29-24(17-34-26)20-8-4-18(2)5-9-20/h4-15,17H,3,16H2,1-2H3,(H,28,30)
InChIKeyCJXFIAUFYAVWLG-UHFFFAOYSA-N
XLogP6.25
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 54774049
4-fluoro-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]benzamide
CID 108761184
3,4-dimethyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]benzamide
CID 108738384
phenyl N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]carbamate
CID 108738413
[4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931116
4-(4-methoxyphenyl)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-4-oxobutanamide
CID 108738448
2-methoxy-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]acetamide
CID 108738461
2,3,4-trifluoro-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]benzamide
CID 108738396
N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyridine-4-carboxamide
CID 108739638
1,1-diethyl-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea
CID 108738416
2-bromo-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]benzamide
CID 108761194
N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]pentanamide
CID 108738364

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylcarbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylcarbamoyl]phenyl] carbonate (CID 108761174) is ethyl [4-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylcarbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylcarbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylcarbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)NCc2ccc(-c3nc(-c4ccc(C)cc4)cs3)cc2)cc1.
What is the InChIKey of ethyl [4-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylcarbamoyl]phenyl] carbonate?
The InChIKey is CJXFIAUFYAVWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4S/c1-3-32-27(31)33-23-14-12-21(13-15-23)25(30)28-16-19-6-10-22(11-7-19)26-29-24(17-34-26)20-8-4-18(2)5-9-20/h4-15,17H,3,16H2,1-2H3,(H,28,30).
What are the key properties of ethyl [4-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylcarbamoyl]phenyl] carbonate?
ethyl [4-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylcarbamoyl]phenyl] carbonate has a molecular weight of 472.57 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylcarbamoyl]phenyl] carbonate is sourced from PubChem (CID 108761174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).