4-[(E)-C-methyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]phenol

C16H15N3OS — CID 135842085

IUPAC4-[(E)-C-methyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]phenol
SMILESC/C(=N\N=c1sc2ccccc2n1C)c1ccc(O)cc1
InChIInChI=1S/C16H15N3OS/c1-11(12-7-9-13(20)10-8-12)17-18-16-19(2)14-5-3-4-6-15(14)21-16/h3-10,20H,1-2H3/b17-11+,18-16?
InChIKeyIBBLEVSTQNHHRA-HBOVGPDLSA-N
MW297.38 g/mol
LogP3.27
Rot. Bonds2

About 4-[(E)-C-methyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]phenol

4-[(E)-C-methyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]phenol (PubChem CID 135842085) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-[(E)-C-methyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]phenol.

Molecular Properties

Compound Name4-[(E)-C-methyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]phenol
PubChem CID135842085
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name4-[(E)-C-methyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]phenol
SMILESC/C(=N\N=c1sc2ccccc2n1C)c1ccc(O)cc1
InChIInChI=1S/C16H15N3OS/c1-11(12-7-9-13(20)10-8-12)17-18-16-19(2)14-5-3-4-6-15(14)21-16/h3-10,20H,1-2H3/b17-11+,18-16?
InChIKeyIBBLEVSTQNHHRA-HBOVGPDLSA-N
XLogP3.27
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-methyl-N-(1-phenylethylideneamino)-1,3-benzothiazol-2-imine
CID 624557
(E)-N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 97416572
N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 3342037
2-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]pentanedioic acid
CID 4317148
(E)-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 6536246
4-[(Z)-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]phenol
CID 135490404
N-(1,3-benzothiazol-2-yl)-3-methyl-1,3-benzothiazol-2-imine
CID 71219201
4-methyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2330376
N-[[3-(4-bromobutyl)-1,3-benzothiazol-2-ylidene]amino]-3-methyl-1,3-benzothiazol-2-imine
CID 72600489
[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
CID 5407964
[(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
CID 798473
5-chloro-3-methyl-N-(propan-2-ylideneamino)-1,3-benzothiazol-2-imine
CID 620065

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-C-methyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]phenol?
The IUPAC name of 4-[(E)-C-methyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]phenol (CID 135842085) is 4-[(E)-C-methyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]phenol.
What is the SMILES notation for 4-[(E)-C-methyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]phenol?
The canonical SMILES for 4-[(E)-C-methyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]phenol is C/C(=N\N=c1sc2ccccc2n1C)c1ccc(O)cc1.
What is the InChIKey of 4-[(E)-C-methyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]phenol?
The InChIKey is IBBLEVSTQNHHRA-HBOVGPDLSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-11(12-7-9-13(20)10-8-12)17-18-16-19(2)14-5-3-4-6-15(14)21-16/h3-10,20H,1-2H3/b17-11+,18-16?.
What are the key properties of 4-[(E)-C-methyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]phenol?
4-[(E)-C-methyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]phenol has a molecular weight of 297.38 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-methyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]phenol is sourced from PubChem (CID 135842085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).