2-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]benzene-1,3,5-triol

C17H14ClN3O3S — CID 136503698

IUPAC2-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]benzene-1,3,5-triol
SMILESC/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1c(O)cc(O)cc1O
InChIInChI=1S/C17H14ClN3O3S/c1-9(16-14(23)6-12(22)7-15(16)24)20-21-17-19-13(8-25-17)10-2-4-11(18)5-3-10/h2-8,22-24H,1H3,(H,19,21)/b20-9+
InChIKeyDMXPWALUTRHWNF-AWQFTUOYSA-N
MW375.84 g/mol
LogP4.42
Rot. Bonds4

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

2-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]benzene-1,3,5-triol (PubChem CID 136503698) has the molecular formula C17H14ClN3O3S and a molecular weight of 375.84 g/mol. Its IUPAC name is 2-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]benzene-1,3,5-triol.

Molecular Properties

Compound Name2-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]benzene-1,3,5-triol
PubChem CID136503698
Molecular FormulaC17H14ClN3O3S
Molecular Weight375.84 g/mol
Exact Mass375.04
IUPAC Name2-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]benzene-1,3,5-triol
SMILESC/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1c(O)cc(O)cc1O
InChIInChI=1S/C17H14ClN3O3S/c1-9(16-14(23)6-12(22)7-15(16)24)20-21-17-19-13(8-25-17)10-2-4-11(18)5-3-10/h2-8,22-24H,1H3,(H,19,21)/b20-9+
InChIKeyDMXPWALUTRHWNF-AWQFTUOYSA-N
XLogP4.42
TPSA97.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 54.42
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)-C-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]benzene-1,3,5-triol
CID 136627447
4-(4-chlorophenyl)-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine
CID 17163601
4-[2-[(2E)-2-[1-(3,4-dichlorophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol
CID 171978845
N-[(E)-1-(4-tert-butylphenyl)ethylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
CID 6161650
N-[1-(4-chlorophenyl)ethylideneamino]-4-(4-ethylphenyl)-1,3-thiazol-2-amine
CID 3136078
4-(4-chlorophenyl)-N-[(Z)-1-(4,5-dimethoxy-2-methylphenyl)ethylideneamino]-1,3-thiazol-2-amine
CID 6114841
4-(4-chlorophenyl)-N-[(E)-1-naphthalen-1-ylethylideneamino]-1,3-thiazol-2-amine
CID 90486882
4-(4-chlorophenyl)-N-[1-(4-nitrophenyl)ethylideneamino]-1,3-thiazol-2-amine
CID 2845173
4-[C-methyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenol
CID 4232846
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
3-[(3E)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]prop-1-enyl]phenol
CID 173040471

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]benzene-1,3,5-triol?
The IUPAC name of 2-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]benzene-1,3,5-triol (CID 136503698) is 2-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]benzene-1,3,5-triol.
What is the SMILES notation for 2-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]benzene-1,3,5-triol?
The canonical SMILES for 2-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]benzene-1,3,5-triol is C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1c(O)cc(O)cc1O.
What is the InChIKey of 2-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]benzene-1,3,5-triol?
The InChIKey is DMXPWALUTRHWNF-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S/c1-9(16-14(23)6-12(22)7-15(16)24)20-21-17-19-13(8-25-17)10-2-4-11(18)5-3-10/h2-8,22-24H,1H3,(H,19,21)/b20-9+.
What are the key properties of 2-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]benzene-1,3,5-triol?
2-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]benzene-1,3,5-triol has a molecular weight of 375.84 g/mol, XLogP of 4.42, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]benzene-1,3,5-triol is sourced from PubChem (CID 136503698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).