N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide

C49H33N7S — CID 142592750

IUPACN'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide
SMILESC=N/C(=N\C(=N/Cc1ccccc1)c1ccc(-c2nc(-c3cccc4c3c3ccccc3n4-c3ccccc3)nc3c2sc2ccccc23)cn1)c1ccccc1
InChIInChI=1S/C49H33N7S/c1-50-47(33-18-7-3-8-19-33)55-49(52-30-32-16-5-2-6-17-32)39-29-28-34(31-51-39)44-46-45(37-23-12-14-27-42(37)57-46)54-48(53-44)38-24-15-26-41-43(38)36-22-11-13-25-40(36)56(41)35-20-9-4-10-21-35/h2-29,31H,1,30H2/b52-49-,55-47-
InChIKeyARSFYHSOJYZARA-UXLMXPAQSA-N
MW751.92 g/mol
LogP11.76
Rot. Bonds7

About N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide

N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide (PubChem CID 142592750) has the molecular formula C49H33N7S and a molecular weight of 751.92 g/mol. Its IUPAC name is N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide
PubChem CID142592750
Molecular FormulaC49H33N7S
Molecular Weight751.92 g/mol
Exact Mass751.25
IUPAC NameN'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide
SMILESC=N/C(=N\C(=N/Cc1ccccc1)c1ccc(-c2nc(-c3cccc4c3c3ccccc3n4-c3ccccc3)nc3c2sc2ccccc23)cn1)c1ccccc1
InChIInChI=1S/C49H33N7S/c1-50-47(33-18-7-3-8-19-33)55-49(52-30-32-16-5-2-6-17-32)39-29-28-34(31-51-39)44-46-45(37-23-12-14-27-42(37)57-46)54-48(53-44)38-24-15-26-41-43(38)36-22-11-13-25-40(36)56(41)35-20-9-4-10-21-35/h2-29,31H,1,30H2/b52-49-,55-47-
InChIKeyARSFYHSOJYZARA-UXLMXPAQSA-N
XLogP11.76
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.92
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-benzyl-N-[(methylideneamino)-(4-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
CID 142592804
N'-benzyl-N-[(methylideneamino)-(3-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
CID 142592839
4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978644
4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978643
N-[amino(phenyl)methylidene]-N'-(dibenzothiophen-4-ylmethyl)-2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
CID 142592824
2-(9-phenylcarbazol-3-yl)-4-[4-[3-[9-[4-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]carbazol-4-yl]carbazol-9-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 138493475
4-[3-[3-(6,9-diphenylcarbazol-4-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158095257
4-(6,9-diphenylcarbazol-4-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232328
2-[3-(5,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232323
2-[3-(6,9-diphenylcarbazol-3-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158148517
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzenecarboximidamide
CID 170137559
4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153309495

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide?
The IUPAC name of N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide (CID 142592750) is N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide.
What is the SMILES notation for N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide?
The canonical SMILES for N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide is C=N/C(=N\C(=N/Cc1ccccc1)c1ccc(-c2nc(-c3cccc4c3c3ccccc3n4-c3ccccc3)nc3c2sc2ccccc23)cn1)c1ccccc1.
What is the InChIKey of N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide?
The InChIKey is ARSFYHSOJYZARA-UXLMXPAQSA-N. The full InChI is InChI=1S/C49H33N7S/c1-50-47(33-18-7-3-8-19-33)55-49(52-30-32-16-5-2-6-17-32)39-29-28-34(31-51-39)44-46-45(37-23-12-14-27-42(37)57-46)54-48(53-44)38-24-15-26-41-43(38)36-22-11-13-25-40(36)56(41)35-20-9-4-10-21-35/h2-29,31H,1,30H2/b52-49-,55-47-.
What are the key properties of N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide?
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide has a molecular weight of 751.92 g/mol, XLogP of 11.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide is sourced from PubChem (CID 142592750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).