2-[(E)-C-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]benzene-1,3,5-triol

C17H15N3O3S — CID 136627447

IUPAC2-[(E)-C-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]benzene-1,3,5-triol
SMILESC/C(=N\Nc1nc(-c2ccccc2)cs1)c1c(O)cc(O)cc1O
InChIInChI=1S/C17H15N3O3S/c1-10(16-14(22)7-12(21)8-15(16)23)19-20-17-18-13(9-24-17)11-5-3-2-4-6-11/h2-9,21-23H,1H3,(H,18,20)/b19-10+
InChIKeyJWZOADOSNQGIHZ-VXLYETTFSA-N
MW341.39 g/mol
LogP3.76
Rot. Bonds4

About 2-[(E)-C-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]benzene-1,3,5-triol

2-[(E)-C-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]benzene-1,3,5-triol (PubChem CID 136627447) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-[(E)-C-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]benzene-1,3,5-triol.

Molecular Properties

Compound Name2-[(E)-C-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]benzene-1,3,5-triol
PubChem CID136627447
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name2-[(E)-C-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]benzene-1,3,5-triol
SMILESC/C(=N\Nc1nc(-c2ccccc2)cs1)c1c(O)cc(O)cc1O
InChIInChI=1S/C17H15N3O3S/c1-10(16-14(22)7-12(21)8-15(16)23)19-20-17-18-13(9-24-17)11-5-3-2-4-6-11/h2-9,21-23H,1H3,(H,18,20)/b19-10+
InChIKeyJWZOADOSNQGIHZ-VXLYETTFSA-N
XLogP3.76
TPSA97.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

2-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]benzene-1,3,5-triol
CID 136503698
4-phenyl-N-[(E)-1-quinoxalin-2-ylethylideneamino]-1,3-thiazol-2-amine
CID 43835823
4-naphthalen-2-yl-N-[(E)-1-phenylethylideneamino]-1,3-thiazol-2-amine
CID 90665494
copper;bis(1-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(4-phenyl-1,3-thiazol-2-yl)urea)
CID 135409898
4-[C-methyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenol
CID 4232846
5-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 168577394
N-[1-(4-ethoxyphenyl)ethylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 3136866
4-phenyl-N-(4-phenylbut-3-en-2-ylideneamino)-1,3-thiazol-2-amine
CID 2875908
4-[2-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]benzonitrile
CID 71540248
4-[2-[(2E)-2-[1-(3,4-dichlorophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol
CID 171978845
4-(4-methylphenyl)-N-[(E)-1-(4-methylphenyl)ethylideneamino]-1,3-thiazol-2-amine
CID 5333462
N-[(E)-1-(4-methylphenyl)ethylideneamino]-4-[4-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenyl]-1,3-thiazol-2-amine
CID 139236117

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-C-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]benzene-1,3,5-triol?
The IUPAC name of 2-[(E)-C-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]benzene-1,3,5-triol (CID 136627447) is 2-[(E)-C-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]benzene-1,3,5-triol.
What is the SMILES notation for 2-[(E)-C-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]benzene-1,3,5-triol?
The canonical SMILES for 2-[(E)-C-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]benzene-1,3,5-triol is C/C(=N\Nc1nc(-c2ccccc2)cs1)c1c(O)cc(O)cc1O.
What is the InChIKey of 2-[(E)-C-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]benzene-1,3,5-triol?
The InChIKey is JWZOADOSNQGIHZ-VXLYETTFSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-10(16-14(22)7-12(21)8-15(16)23)19-20-17-18-13(9-24-17)11-5-3-2-4-6-11/h2-9,21-23H,1H3,(H,18,20)/b19-10+.
What are the key properties of 2-[(E)-C-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]benzene-1,3,5-triol?
2-[(E)-C-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]benzene-1,3,5-triol has a molecular weight of 341.39 g/mol, XLogP of 3.76, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]benzene-1,3,5-triol is sourced from PubChem (CID 136627447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).