4-hydroxy-3-methoxy-N-phenylimino-N'-[4-(pyridin-2-ylamino)-1,3-thiazol-2-yl]benzenecarboximidamide

C22H18N6O2S — CID 135530116

IUPAC4-hydroxy-3-methoxy-N-phenylimino-N'-[4-(pyridin-2-ylamino)-1,3-thiazol-2-yl]benzenecarboximidamide
SMILESCOc1cc(C(=N/c2nc(Nc3ccccn3)cs2)/N=N/c2ccccc2)ccc1O
InChIInChI=1S/C22H18N6O2S/c1-30-18-13-15(10-11-17(18)29)21(28-27-16-7-3-2-4-8-16)26-22-25-20(14-31-22)24-19-9-5-6-12-23-19/h2-14,29H,1H3,(H,23,24)/b26-21-,28-27+
InChIKeyZKPMLPWOFYOSAF-DOQHNZKESA-N
MW430.49 g/mol
LogP5.86
Rot. Bonds6

About 4-hydroxy-3-methoxy-N-phenylimino-N'-[4-(pyridin-2-ylamino)-1,3-thiazol-2-yl]benzenecarboximidamide

4-hydroxy-3-methoxy-N-phenylimino-N'-[4-(pyridin-2-ylamino)-1,3-thiazol-2-yl]benzenecarboximidamide (PubChem CID 135530116) has the molecular formula C22H18N6O2S and a molecular weight of 430.49 g/mol. Its IUPAC name is 4-hydroxy-3-methoxy-N-phenylimino-N'-[4-(pyridin-2-ylamino)-1,3-thiazol-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-hydroxy-3-methoxy-N-phenylimino-N'-[4-(pyridin-2-ylamino)-1,3-thiazol-2-yl]benzenecarboximidamide
PubChem CID135530116
Molecular FormulaC22H18N6O2S
Molecular Weight430.49 g/mol
Exact Mass430.12
IUPAC Name4-hydroxy-3-methoxy-N-phenylimino-N'-[4-(pyridin-2-ylamino)-1,3-thiazol-2-yl]benzenecarboximidamide
SMILESCOc1cc(C(=N/c2nc(Nc3ccccn3)cs2)/N=N/c2ccccc2)ccc1O
InChIInChI=1S/C22H18N6O2S/c1-30-18-13-15(10-11-17(18)29)21(28-27-16-7-3-2-4-8-16)26-22-25-20(14-31-22)24-19-9-5-6-12-23-19/h2-14,29H,1H3,(H,23,24)/b26-21-,28-27+
InChIKeyZKPMLPWOFYOSAF-DOQHNZKESA-N
XLogP5.86
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.49
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-[(pyridin-2-ylhydrazinylidene)methyl]phenol
CID 3709889
benzoic acid;4-hydroxy-3-methoxybenzoic acid
CID 159798679
N-pyridin-2-ylpyridin-2-amine;hydrochloride
CID 517616
2-methoxy-4-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]phenol
CID 165345373
4-(3,4-dimethoxyphenyl)-N-pyridin-2-yl-1,3-thiazol-2-amine
CID 556017
4-hydroxy-3-methoxy-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]benzamide
CID 71217839
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
4-(2,4-dimethoxyphenyl)-N-pyridin-2-yl-1,3-thiazol-2-amine
CID 25342683
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide
CID 5120682
N-[1-(3,4-dimethoxyphenyl)propylideneamino]pyridin-2-amine
CID 4831615
4-hydroxy-3-methoxy-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
CID 14517173

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methoxy-N-phenylimino-N'-[4-(pyridin-2-ylamino)-1,3-thiazol-2-yl]benzenecarboximidamide?
The IUPAC name of 4-hydroxy-3-methoxy-N-phenylimino-N'-[4-(pyridin-2-ylamino)-1,3-thiazol-2-yl]benzenecarboximidamide (CID 135530116) is 4-hydroxy-3-methoxy-N-phenylimino-N'-[4-(pyridin-2-ylamino)-1,3-thiazol-2-yl]benzenecarboximidamide.
What is the SMILES notation for 4-hydroxy-3-methoxy-N-phenylimino-N'-[4-(pyridin-2-ylamino)-1,3-thiazol-2-yl]benzenecarboximidamide?
The canonical SMILES for 4-hydroxy-3-methoxy-N-phenylimino-N'-[4-(pyridin-2-ylamino)-1,3-thiazol-2-yl]benzenecarboximidamide is COc1cc(C(=N/c2nc(Nc3ccccn3)cs2)/N=N/c2ccccc2)ccc1O.
What is the InChIKey of 4-hydroxy-3-methoxy-N-phenylimino-N'-[4-(pyridin-2-ylamino)-1,3-thiazol-2-yl]benzenecarboximidamide?
The InChIKey is ZKPMLPWOFYOSAF-DOQHNZKESA-N. The full InChI is InChI=1S/C22H18N6O2S/c1-30-18-13-15(10-11-17(18)29)21(28-27-16-7-3-2-4-8-16)26-22-25-20(14-31-22)24-19-9-5-6-12-23-19/h2-14,29H,1H3,(H,23,24)/b26-21-,28-27+.
What are the key properties of 4-hydroxy-3-methoxy-N-phenylimino-N'-[4-(pyridin-2-ylamino)-1,3-thiazol-2-yl]benzenecarboximidamide?
4-hydroxy-3-methoxy-N-phenylimino-N'-[4-(pyridin-2-ylamino)-1,3-thiazol-2-yl]benzenecarboximidamide has a molecular weight of 430.49 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methoxy-N-phenylimino-N'-[4-(pyridin-2-ylamino)-1,3-thiazol-2-yl]benzenecarboximidamide is sourced from PubChem (CID 135530116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).