[4-[(2-methoxybenzoyl)amino]phenyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate

C26H22N2O6S — CID 46635839

IUPAC[4-[(2-methoxybenzoyl)amino]phenyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(-c2nc(C(=O)Oc3ccc(NC(=O)c4ccccc4OC)cc3)cs2)cc1OC
InChIInChI=1S/C26H22N2O6S/c1-31-21-7-5-4-6-19(21)24(29)27-17-9-11-18(12-10-17)34-26(30)20-15-35-25(28-20)16-8-13-22(32-2)23(14-16)33-3/h4-15H,1-3H3,(H,27,29)
InChIKeyPNIVUBSJCKKCKM-UHFFFAOYSA-N
MW490.54 g/mol
LogP5.31
Rot. Bonds8

About [4-[(2-methoxybenzoyl)amino]phenyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate

[4-[(2-methoxybenzoyl)amino]phenyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 46635839) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is [4-[(2-methoxybenzoyl)amino]phenyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[4-[(2-methoxybenzoyl)amino]phenyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
PubChem CID46635839
Molecular FormulaC26H22N2O6S
Molecular Weight490.54 g/mol
Exact Mass490.12
IUPAC Name[4-[(2-methoxybenzoyl)amino]phenyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(-c2nc(C(=O)Oc3ccc(NC(=O)c4ccccc4OC)cc3)cs2)cc1OC
InChIInChI=1S/C26H22N2O6S/c1-31-21-7-5-4-6-19(21)24(29)27-17-9-11-18(12-10-17)34-26(30)20-15-35-25(28-20)16-8-13-22(32-2)23(14-16)33-3/h4-15H,1-3H3,(H,27,29)
InChIKeyPNIVUBSJCKKCKM-UHFFFAOYSA-N
XLogP5.31
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-benzamidophenyl) 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 26663350
2-(3,4-dimethoxyphenyl)-N-(4-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 9078146
2-(3,4-dimethoxyphenyl)-N-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxamide
CID 9180409
[4-[(2-methoxybenzoyl)amino]phenyl] 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 26646011
N-(3-carbamoyl-4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46423829
[1-(2-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 46660375
2-(3,4-dimethoxyphenyl)-N-(3,4,5-trifluorophenyl)-1,3-thiazole-4-carboxamide
CID 166212983
2-methoxy-N-[4-[4-[(2-methoxybenzoyl)amino]phenyl]phenyl]benzamide
CID 3299583
2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbohydrazide
CID 1478837
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 33119809
2-(3,4-dimethoxyphenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-thiazole-4-carboxamide
CID 34429840
2-(3,4-dimethoxyphenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 167873536

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methoxybenzoyl)amino]phenyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [4-[(2-methoxybenzoyl)amino]phenyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate (CID 46635839) is [4-[(2-methoxybenzoyl)amino]phenyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [4-[(2-methoxybenzoyl)amino]phenyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [4-[(2-methoxybenzoyl)amino]phenyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate is COc1ccc(-c2nc(C(=O)Oc3ccc(NC(=O)c4ccccc4OC)cc3)cs2)cc1OC.
What is the InChIKey of [4-[(2-methoxybenzoyl)amino]phenyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is PNIVUBSJCKKCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-31-21-7-5-4-6-19(21)24(29)27-17-9-11-18(12-10-17)34-26(30)20-15-35-25(28-20)16-8-13-22(32-2)23(14-16)33-3/h4-15H,1-3H3,(H,27,29).
What are the key properties of [4-[(2-methoxybenzoyl)amino]phenyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate?
[4-[(2-methoxybenzoyl)amino]phenyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 490.54 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methoxybenzoyl)amino]phenyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 46635839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).