N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxamide

C32H23N5OS — CID 46192275

IUPACN-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxamide
SMILESO=C(N/N=c1/scc(-c2ccccc2)n1-c1ccccc1)c1nn(-c2ccccc2)c2c1Cc1ccccc1-2
InChIInChI=1S/C32H23N5OS/c38-31(29-27-20-23-14-10-11-19-26(23)30(27)37(35-29)25-17-8-3-9-18-25)33-34-32-36(24-15-6-2-7-16-24)28(21-39-32)22-12-4-1-5-13-22/h1-19,21H,20H2,(H,33,38)/b34-32+
InChIKeyKHABWXZFVTVGDV-NWBJSICCSA-N
MW525.64 g/mol
LogP6.21
Rot. Bonds5

About N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxamide

N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxamide (PubChem CID 46192275) has the molecular formula C32H23N5OS and a molecular weight of 525.64 g/mol. Its IUPAC name is N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxamide
PubChem CID46192275
Molecular FormulaC32H23N5OS
Molecular Weight525.64 g/mol
Exact Mass525.16
IUPAC NameN-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxamide
SMILESO=C(N/N=c1/scc(-c2ccccc2)n1-c1ccccc1)c1nn(-c2ccccc2)c2c1Cc1ccccc1-2
InChIInChI=1S/C32H23N5OS/c38-31(29-27-20-23-14-10-11-19-26(23)30(27)37(35-29)25-17-8-3-9-18-25)33-34-32-36(24-15-6-2-7-16-24)28(21-39-32)22-12-4-1-5-13-22/h1-19,21H,20H2,(H,33,38)/b34-32+
InChIKeyKHABWXZFVTVGDV-NWBJSICCSA-N
XLogP6.21
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.64
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', '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-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxamide (CID 46192275) is N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxamide is O=C(N/N=c1/scc(-c2ccccc2)n1-c1ccccc1)c1nn(-c2ccccc2)c2c1Cc1ccccc1-2.
What is the InChIKey of N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxamide?
The InChIKey is KHABWXZFVTVGDV-NWBJSICCSA-N. The full InChI is InChI=1S/C32H23N5OS/c38-31(29-27-20-23-14-10-11-19-26(23)30(27)37(35-29)25-17-8-3-9-18-25)33-34-32-36(24-15-6-2-7-16-24)28(21-39-32)22-12-4-1-5-13-22/h1-19,21H,20H2,(H,33,38)/b34-32+.
What are the key properties of N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxamide?
N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxamide has a molecular weight of 525.64 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxamide is sourced from PubChem (CID 46192275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).