N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-phenyl-1,3-thiazole-5-carboxamide

C22H19N5O2S — CID 73349664

IUPACN-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)s2)c1
InChIInChI=1S/C22H19N5O2S/c1-15(26-29-2)17-8-9-19(27-11-10-23-14-27)18(12-17)25-21(28)20-13-24-22(30-20)16-6-4-3-5-7-16/h3-14H,1-2H3,(H,25,28)/b26-15+
InChIKeyXHNSUZALLCTOAT-CVKSISIWSA-N
MW417.49 g/mol
LogP4.62
Rot. Bonds6

About N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-phenyl-1,3-thiazole-5-carboxamide

N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 73349664) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-phenyl-1,3-thiazole-5-carboxamide
PubChem CID73349664
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC NameN-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)s2)c1
InChIInChI=1S/C22H19N5O2S/c1-15(26-29-2)17-8-9-19(27-11-10-23-14-27)18(12-17)25-21(28)20-13-24-22(30-20)16-6-4-3-5-7-16/h3-14H,1-2H3,(H,25,28)/b26-15+
InChIKeyXHNSUZALLCTOAT-CVKSISIWSA-N
XLogP4.62
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-phenyl-1,3-thiazole-5-carboxamide (CID 73349664) is N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-phenyl-1,3-thiazole-5-carboxamide is CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)s2)c1.
What is the InChIKey of N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is XHNSUZALLCTOAT-CVKSISIWSA-N. The full InChI is InChI=1S/C22H19N5O2S/c1-15(26-29-2)17-8-9-19(27-11-10-23-14-27)18(12-17)25-21(28)20-13-24-22(30-20)16-6-4-3-5-7-16/h3-14H,1-2H3,(H,25,28)/b26-15+.
What are the key properties of N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-phenyl-1,3-thiazole-5-carboxamide?
N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 73349664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).