[3-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate

C21H20N2O4S — CID 108761036

IUPAC[3-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate
SMILESCOc1ccc(-c2nc(NC(=O)c3cccc(OC(C)=O)c3)sc2C)cc1C
InChIInChI=1S/C21H20N2O4S/c1-12-10-15(8-9-18(12)26-4)19-13(2)28-21(22-19)23-20(25)16-6-5-7-17(11-16)27-14(3)24/h5-11H,1-4H3,(H,22,23,25)
InChIKeyBDZVWPGFOVOYBT-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.61
Rot. Bonds5

About [3-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate

[3-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate (PubChem CID 108761036) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is [3-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate
PubChem CID108761036
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name[3-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate
SMILESCOc1ccc(-c2nc(NC(=O)c3cccc(OC(C)=O)c3)sc2C)cc1C
InChIInChI=1S/C21H20N2O4S/c1-12-10-15(8-9-18(12)26-4)19-13(2)28-21(22-19)23-20(25)16-6-5-7-17(11-16)27-14(3)24/h5-11H,1-4H3,(H,22,23,25)
InChIKeyBDZVWPGFOVOYBT-UHFFFAOYSA-N
XLogP4.61
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl [4-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] carbonate
CID 108761038
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 5203850
N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108761076
2,2,2-trichloro-N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 108738227
3-bromo-4-methoxy-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 1136044
3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7192662
N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 108738200
N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-oxidopyridin-1-ium-3-carboxamide
CID 49035754
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methoxy-4-methylbenzamide
CID 18224890
N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3,3-diphenylpropanamide
CID 108738339
2,6-dimethoxy-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1147007
N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 1347169

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate (CID 108761036) is [3-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate is COc1ccc(-c2nc(NC(=O)c3cccc(OC(C)=O)c3)sc2C)cc1C.
What is the InChIKey of [3-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate?
The InChIKey is BDZVWPGFOVOYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-12-10-15(8-9-18(12)26-4)19-13(2)28-21(22-19)23-20(25)16-6-5-7-17(11-16)27-14(3)24/h5-11H,1-4H3,(H,22,23,25).
What are the key properties of [3-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate?
[3-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate has a molecular weight of 396.47 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108761036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).