5-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]-1,3-thiazole-2-carboxamide

C27H20N4O2S — CID 18621561

IUPAC5-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]-1,3-thiazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccc5)n[nH]c4c3)c2)s1
InChIInChI=1S/C27H20N4O2S/c1-17-16-28-27(34-17)26(33)29-21-9-5-8-19(14-21)25(32)20-11-12-22-23(30-31-24(22)15-20)13-10-18-6-3-2-4-7-18/h2-16H,1H3,(H,29,33)(H,30,31)/b13-10+
InChIKeyHKOHPHDULXEUEN-JLHYYAGUSA-N
MW464.55 g/mol
LogP5.98
Rot. Bonds6

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

5-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]-1,3-thiazole-2-carboxamide (PubChem CID 18621561) has the molecular formula C27H20N4O2S and a molecular weight of 464.55 g/mol. Its IUPAC name is 5-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]-1,3-thiazole-2-carboxamide
PubChem CID18621561
Molecular FormulaC27H20N4O2S
Molecular Weight464.55 g/mol
Exact Mass464.13
IUPAC Name5-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]-1,3-thiazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccc5)n[nH]c4c3)c2)s1
InChIInChI=1S/C27H20N4O2S/c1-17-16-28-27(34-17)26(33)29-21-9-5-8-19(14-21)25(32)20-11-12-22-23(30-31-24(22)15-20)13-10-18-6-3-2-4-7-18/h2-16H,1H3,(H,29,33)(H,30,31)/b13-10+
InChIKeyHKOHPHDULXEUEN-JLHYYAGUSA-N
XLogP5.98
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]-1,3-thiazole-2-carboxamide (CID 18621561) is 5-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]-1,3-thiazole-2-carboxamide is Cc1cnc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccc5)n[nH]c4c3)c2)s1.
What is the InChIKey of 5-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]-1,3-thiazole-2-carboxamide?
The InChIKey is HKOHPHDULXEUEN-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H20N4O2S/c1-17-16-28-27(34-17)26(33)29-21-9-5-8-19(14-21)25(32)20-11-12-22-23(30-31-24(22)15-20)13-10-18-6-3-2-4-7-18/h2-16H,1H3,(H,29,33)(H,30,31)/b13-10+.
What are the key properties of 5-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]-1,3-thiazole-2-carboxamide?
5-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 464.55 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 18621561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).