N-[4-formyl-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide

C23H22N2O4S — CID 88927667

IUPACN-[4-formyl-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccc(C2(C(=O)Nc3nc(C=O)c(Cc4ccccc4OC)s3)CC2)cc1
InChIInChI=1S/C23H22N2O4S/c1-28-17-9-7-16(8-10-17)23(11-12-23)21(27)25-22-24-18(14-26)20(30-22)13-15-5-3-4-6-19(15)29-2/h3-10,14H,11-13H2,1-2H3,(H,24,25,27)
InChIKeyJXJZHTZGTIGTKW-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.23
Rot. Bonds8

About N-[4-formyl-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide

N-[4-formyl-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 88927667) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[4-formyl-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-formyl-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
PubChem CID88927667
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC NameN-[4-formyl-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccc(C2(C(=O)Nc3nc(C=O)c(Cc4ccccc4OC)s3)CC2)cc1
InChIInChI=1S/C23H22N2O4S/c1-28-17-9-7-16(8-10-17)23(11-12-23)21(27)25-22-24-18(14-26)20(30-22)13-15-5-3-4-6-19(15)29-2/h3-10,14H,11-13H2,1-2H3,(H,24,25,27)
InChIKeyJXJZHTZGTIGTKW-UHFFFAOYSA-N
XLogP4.23
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-formyl-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[4-formyl-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide (CID 88927667) is N-[4-formyl-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-formyl-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[4-formyl-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide is COc1ccc(C2(C(=O)Nc3nc(C=O)c(Cc4ccccc4OC)s3)CC2)cc1.
What is the InChIKey of N-[4-formyl-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide?
The InChIKey is JXJZHTZGTIGTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-28-17-9-7-16(8-10-17)23(11-12-23)21(27)25-22-24-18(14-26)20(30-22)13-15-5-3-4-6-19(15)29-2/h3-10,14H,11-13H2,1-2H3,(H,24,25,27).
What are the key properties of N-[4-formyl-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide?
N-[4-formyl-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-formyl-5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 88927667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).