4-N-[(E)-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-N-methylcyclohexa-2,5-diene-1,4-diimine

C16H16N4OS — CID 20677967

IUPAC4-N-[(E)-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-N-methylcyclohexa-2,5-diene-1,4-diimine
SMILESCN=C1C=CC(=N/N=c2/sc3cc(OC)ccc3n2C)C=C1
InChIInChI=1S/C16H16N4OS/c1-17-11-4-6-12(7-5-11)18-19-16-20(2)14-9-8-13(21-3)10-15(14)22-16/h4-10H,1-3H3/b17-11-,18-12+,19-16+
InChIKeyKBPCVHZNUZRGGA-DDWOLHQKSA-N
MW312.40 g/mol
LogP2.70
Rot. Bonds2

About 4-N-[(E)-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-N-methylcyclohexa-2,5-diene-1,4-diimine

4-N-[(E)-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-N-methylcyclohexa-2,5-diene-1,4-diimine (PubChem CID 20677967) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 4-N-[(E)-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-N-methylcyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name4-N-[(E)-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-N-methylcyclohexa-2,5-diene-1,4-diimine
PubChem CID20677967
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name4-N-[(E)-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-N-methylcyclohexa-2,5-diene-1,4-diimine
SMILESCN=C1C=CC(=N/N=c2/sc3cc(OC)ccc3n2C)C=C1
InChIInChI=1S/C16H16N4OS/c1-17-11-4-6-12(7-5-11)18-19-16-20(2)14-9-8-13(21-3)10-15(14)22-16/h4-10H,1-3H3/b17-11-,18-12+,19-16+
InChIKeyKBPCVHZNUZRGGA-DDWOLHQKSA-N
XLogP2.70
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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

3,5-dimethoxy-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4670224
methyl 4-[(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 5183743
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 4098534
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide
CID 16952184
[(2E)-3-methyl-2-[(Z)-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl] methanesulfinate
CID 91064273
(Z)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 6897805
(E)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 6898370
(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)hydrazine
CID 54058185
4-methoxy-2-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 136680668
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 5051566
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 4281720
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 5197134

Frequently Asked Questions

What is the IUPAC name of 4-N-[(E)-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-N-methylcyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 4-N-[(E)-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-N-methylcyclohexa-2,5-diene-1,4-diimine (CID 20677967) is 4-N-[(E)-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-N-methylcyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 4-N-[(E)-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-N-methylcyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 4-N-[(E)-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-N-methylcyclohexa-2,5-diene-1,4-diimine is CN=C1C=CC(=N/N=c2/sc3cc(OC)ccc3n2C)C=C1.
What is the InChIKey of 4-N-[(E)-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-N-methylcyclohexa-2,5-diene-1,4-diimine?
The InChIKey is KBPCVHZNUZRGGA-DDWOLHQKSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-17-11-4-6-12(7-5-11)18-19-16-20(2)14-9-8-13(21-3)10-15(14)22-16/h4-10H,1-3H3/b17-11-,18-12+,19-16+.
What are the key properties of 4-N-[(E)-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-N-methylcyclohexa-2,5-diene-1,4-diimine?
4-N-[(E)-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-N-methylcyclohexa-2,5-diene-1,4-diimine has a molecular weight of 312.40 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(E)-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-N-methylcyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 20677967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).