5-N-[(Z)-(4-isocyano-1,2-dimethylpyrazol-3-ylidene)amino]-2-N-methyl-4-phenyl-1,3-thiazole-2,5-diimine

C16H15N7S — CID 59950014

IUPAC5-N-[(Z)-(4-isocyano-1,2-dimethylpyrazol-3-ylidene)amino]-2-N-methyl-4-phenyl-1,3-thiazole-2,5-diimine
SMILES[C-]#[N+]c1cn(C)n(C)/c1=N\N=C1/S/C(=N\C)N=C1c1ccccc1
InChIInChI=1S/C16H15N7S/c1-17-12-10-22(3)23(4)14(12)20-21-15-13(19-16(18-2)24-15)11-8-6-5-7-9-11/h5-10H,2-4H3/b18-16-,20-14-,21-15-
InChIKeyUGTGNXNJPADTEN-XOVVHXKQSA-N
MW337.41 g/mol
LogP2.35
Rot. Bonds2

About 5-N-[(Z)-(4-isocyano-1,2-dimethylpyrazol-3-ylidene)amino]-2-N-methyl-4-phenyl-1,3-thiazole-2,5-diimine

5-N-[(Z)-(4-isocyano-1,2-dimethylpyrazol-3-ylidene)amino]-2-N-methyl-4-phenyl-1,3-thiazole-2,5-diimine (PubChem CID 59950014) has the molecular formula C16H15N7S and a molecular weight of 337.41 g/mol. Its IUPAC name is 5-N-[(Z)-(4-isocyano-1,2-dimethylpyrazol-3-ylidene)amino]-2-N-methyl-4-phenyl-1,3-thiazole-2,5-diimine.

Molecular Properties

Compound Name5-N-[(Z)-(4-isocyano-1,2-dimethylpyrazol-3-ylidene)amino]-2-N-methyl-4-phenyl-1,3-thiazole-2,5-diimine
PubChem CID59950014
Molecular FormulaC16H15N7S
Molecular Weight337.41 g/mol
Exact Mass337.11
IUPAC Name5-N-[(Z)-(4-isocyano-1,2-dimethylpyrazol-3-ylidene)amino]-2-N-methyl-4-phenyl-1,3-thiazole-2,5-diimine
SMILES[C-]#[N+]c1cn(C)n(C)/c1=N\N=C1/S/C(=N\C)N=C1c1ccccc1
InChIInChI=1S/C16H15N7S/c1-17-12-10-22(3)23(4)14(12)20-21-15-13(19-16(18-2)24-15)11-8-6-5-7-9-11/h5-10H,2-4H3/b18-16-,20-14-,21-15-
InChIKeyUGTGNXNJPADTEN-XOVVHXKQSA-N
XLogP2.35
TPSA63.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_imine_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-N-[(4-isocyano-1,2-dimethylpyrazol-3-ylidene)amino]-2-N-methyl-4-phenyl-1,3-thiazole-2,5-diimine
CID 72604243
(2E)-N,4-diphenyl-2-(4-phenyl-5-phenylimino-1,3-thiazol-2-ylidene)-1,3-thiazol-5-imine
CID 132962070
N,1,2-trimethyl-5-phenylpyrazol-3-imine
CID 12982249
4-isocyano-1,3-dimethylpyrazole
CID 20736941
6-(2-isocyanophenyl)-2,3-diphenylpyridine
CID 59294441
1-isocyano-2-(3-phenylphenyl)benzene
CID 91252150
2-(2-isocyanophenyl)-4-(2-methylphenyl)-6-phenyl-1,3,5-triazine
CID 161439670
4-iodo-1-methyl-2-phenylimidazole
CID 86049100
6-isocyano-3-methyl-2-(4-methylphenyl)-7-phenyl-1H-pyrrolo[1,2-a]imidazole
CID 58880603
4-methylimino-1-(4-phenylphenyl)cyclohexa-2,5-dien-1-ol
CID 100944508
1-N-methyl-4-N-[4-[(4-phenyliminocyclohexa-2,5-dien-1-ylidene)amino]phenyl]cyclohexa-2,5-diene-1,4-diimine
CID 20673086
1,2-dimethyl-4-phenylpyrrole
CID 44718288

Frequently Asked Questions

What is the IUPAC name of 5-N-[(Z)-(4-isocyano-1,2-dimethylpyrazol-3-ylidene)amino]-2-N-methyl-4-phenyl-1,3-thiazole-2,5-diimine?
The IUPAC name of 5-N-[(Z)-(4-isocyano-1,2-dimethylpyrazol-3-ylidene)amino]-2-N-methyl-4-phenyl-1,3-thiazole-2,5-diimine (CID 59950014) is 5-N-[(Z)-(4-isocyano-1,2-dimethylpyrazol-3-ylidene)amino]-2-N-methyl-4-phenyl-1,3-thiazole-2,5-diimine.
What is the SMILES notation for 5-N-[(Z)-(4-isocyano-1,2-dimethylpyrazol-3-ylidene)amino]-2-N-methyl-4-phenyl-1,3-thiazole-2,5-diimine?
The canonical SMILES for 5-N-[(Z)-(4-isocyano-1,2-dimethylpyrazol-3-ylidene)amino]-2-N-methyl-4-phenyl-1,3-thiazole-2,5-diimine is [C-]#[N+]c1cn(C)n(C)/c1=N\N=C1/S/C(=N\C)N=C1c1ccccc1.
What is the InChIKey of 5-N-[(Z)-(4-isocyano-1,2-dimethylpyrazol-3-ylidene)amino]-2-N-methyl-4-phenyl-1,3-thiazole-2,5-diimine?
The InChIKey is UGTGNXNJPADTEN-XOVVHXKQSA-N. The full InChI is InChI=1S/C16H15N7S/c1-17-12-10-22(3)23(4)14(12)20-21-15-13(19-16(18-2)24-15)11-8-6-5-7-9-11/h5-10H,2-4H3/b18-16-,20-14-,21-15-.
What are the key properties of 5-N-[(Z)-(4-isocyano-1,2-dimethylpyrazol-3-ylidene)amino]-2-N-methyl-4-phenyl-1,3-thiazole-2,5-diimine?
5-N-[(Z)-(4-isocyano-1,2-dimethylpyrazol-3-ylidene)amino]-2-N-methyl-4-phenyl-1,3-thiazole-2,5-diimine has a molecular weight of 337.41 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(Z)-(4-isocyano-1,2-dimethylpyrazol-3-ylidene)amino]-2-N-methyl-4-phenyl-1,3-thiazole-2,5-diimine is sourced from PubChem (CID 59950014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).