N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide

C23H21N5O2S — CID 73354179

IUPACN-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2sc(-c3ccccc3)nc2C)c1
InChIInChI=1S/C23H21N5O2S/c1-15(27-30-3)18-9-10-20(28-12-11-24-14-28)19(13-18)26-22(29)21-16(2)25-23(31-21)17-7-5-4-6-8-17/h4-14H,1-3H3,(H,26,29)/b27-15+
InChIKeyZRBUGCYDIVWFQV-JFLMPSFJSA-N
MW431.52 g/mol
LogP4.93
Rot. Bonds6

About N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide

N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 73354179) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
PubChem CID73354179
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC NameN-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2sc(-c3ccccc3)nc2C)c1
InChIInChI=1S/C23H21N5O2S/c1-15(27-30-3)18-9-10-20(28-12-11-24-14-28)19(13-18)26-22(29)21-16(2)25-23(31-21)17-7-5-4-6-8-17/h4-14H,1-3H3,(H,26,29)/b27-15+
InChIKeyZRBUGCYDIVWFQV-JFLMPSFJSA-N
XLogP4.93
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.93
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]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (CID 73354179) is N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-methyl-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]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2sc(-c3ccccc3)nc2C)c1.
What is the InChIKey of N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is ZRBUGCYDIVWFQV-JFLMPSFJSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-15(27-30-3)18-9-10-20(28-12-11-24-14-28)19(13-18)26-22(29)21-16(2)25-23(31-21)17-7-5-4-6-8-17/h4-14H,1-3H3,(H,26,29)/b27-15+.
What are the key properties of N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 4.93, 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]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 73354179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).