5-methyl-N-[3-[1-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]ethenyl]phenyl]-1,3-thiazole-2-carboxamide

C28H22N4OS — CID 22978194

IUPAC5-methyl-N-[3-[1-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]ethenyl]phenyl]-1,3-thiazole-2-carboxamide
SMILESC=C(c1cccc(NC(=O)c2ncc(C)s2)c1)c1ccc2c(/C=C/c3ccccc3)n[nH]c2c1
InChIInChI=1S/C28H22N4OS/c1-18-17-29-28(34-18)27(33)30-23-10-6-9-21(15-23)19(2)22-12-13-24-25(31-32-26(24)16-22)14-11-20-7-4-3-5-8-20/h3-17H,2H2,1H3,(H,30,33)(H,31,32)/b14-11+
InChIKeyRMMFAIZNYZRVFP-SDNWHVSQSA-N
MW462.58 g/mol
LogP6.81
Rot. Bonds6

About 5-methyl-N-[3-[1-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]ethenyl]phenyl]-1,3-thiazole-2-carboxamide

5-methyl-N-[3-[1-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]ethenyl]phenyl]-1,3-thiazole-2-carboxamide (PubChem CID 22978194) has the molecular formula C28H22N4OS and a molecular weight of 462.58 g/mol. Its IUPAC name is 5-methyl-N-[3-[1-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]ethenyl]phenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[3-[1-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]ethenyl]phenyl]-1,3-thiazole-2-carboxamide
PubChem CID22978194
Molecular FormulaC28H22N4OS
Molecular Weight462.58 g/mol
Exact Mass462.15
IUPAC Name5-methyl-N-[3-[1-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]ethenyl]phenyl]-1,3-thiazole-2-carboxamide
SMILESC=C(c1cccc(NC(=O)c2ncc(C)s2)c1)c1ccc2c(/C=C/c3ccccc3)n[nH]c2c1
InChIInChI=1S/C28H22N4OS/c1-18-17-29-28(34-18)27(33)30-23-10-6-9-21(15-23)19(2)22-12-13-24-25(31-32-26(24)16-22)14-11-20-7-4-3-5-8-20/h3-17H,2H2,1H3,(H,30,33)(H,31,32)/b14-11+
InChIKeyRMMFAIZNYZRVFP-SDNWHVSQSA-N
XLogP6.81
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[3-[1-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]ethenyl]phenyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-methyl-N-[3-[1-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]ethenyl]phenyl]-1,3-thiazole-2-carboxamide (CID 22978194) is 5-methyl-N-[3-[1-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]ethenyl]phenyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[3-[1-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]ethenyl]phenyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-methyl-N-[3-[1-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]ethenyl]phenyl]-1,3-thiazole-2-carboxamide is C=C(c1cccc(NC(=O)c2ncc(C)s2)c1)c1ccc2c(/C=C/c3ccccc3)n[nH]c2c1.
What is the InChIKey of 5-methyl-N-[3-[1-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]ethenyl]phenyl]-1,3-thiazole-2-carboxamide?
The InChIKey is RMMFAIZNYZRVFP-SDNWHVSQSA-N. The full InChI is InChI=1S/C28H22N4OS/c1-18-17-29-28(34-18)27(33)30-23-10-6-9-21(15-23)19(2)22-12-13-24-25(31-32-26(24)16-22)14-11-20-7-4-3-5-8-20/h3-17H,2H2,1H3,(H,30,33)(H,31,32)/b14-11+.
What are the key properties of 5-methyl-N-[3-[1-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]ethenyl]phenyl]-1,3-thiazole-2-carboxamide?
5-methyl-N-[3-[1-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]ethenyl]phenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 6.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[3-[1-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]ethenyl]phenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 22978194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).