2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide

C26H21ClN2O3S — CID 89092829

IUPAC2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2cccc(C=O)c2)cc1CNC(=O)c1sc(-c2ccccc2Cl)nc1C
InChIInChI=1S/C26H21ClN2O3S/c1-16-24(33-26(29-16)21-8-3-4-9-22(21)27)25(31)28-14-20-13-19(10-11-23(20)32-2)18-7-5-6-17(12-18)15-30/h3-13,15H,14H2,1-2H3,(H,28,31)
InChIKeyMMHIUWZNYCWCJG-UHFFFAOYSA-N
MW476.99 g/mol
LogP6.19
Rot. Bonds7

About 2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide

2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 89092829) has the molecular formula C26H21ClN2O3S and a molecular weight of 476.99 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID89092829
Molecular FormulaC26H21ClN2O3S
Molecular Weight476.99 g/mol
Exact Mass476.10
IUPAC Name2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2cccc(C=O)c2)cc1CNC(=O)c1sc(-c2ccccc2Cl)nc1C
InChIInChI=1S/C26H21ClN2O3S/c1-16-24(33-26(29-16)21-8-3-4-9-22(21)27)25(31)28-14-20-13-19(10-11-23(20)32-2)18-7-5-6-17(12-18)15-30/h3-13,15H,14H2,1-2H3,(H,28,31)
InChIKeyMMHIUWZNYCWCJG-UHFFFAOYSA-N
XLogP6.19
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.99
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 89092829) is 2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide is COc1ccc(-c2cccc(C=O)c2)cc1CNC(=O)c1sc(-c2ccccc2Cl)nc1C.
What is the InChIKey of 2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is MMHIUWZNYCWCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O3S/c1-16-24(33-26(29-16)21-8-3-4-9-22(21)27)25(31)28-14-20-13-19(10-11-23(20)32-2)18-7-5-6-17(12-18)15-30/h3-13,15H,14H2,1-2H3,(H,28,31).
What are the key properties of 2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 476.99 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-[[5-(3-formylphenyl)-2-methoxyphenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 89092829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).