1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea

C15H13N5O3S — CID 137206095

IUPAC1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
SMILESCOc1cc(/C=N/NC(=O)Nc2cccc3nsnc23)ccc1O
InChIInChI=1S/C15H13N5O3S/c1-23-13-7-9(5-6-12(13)21)8-16-18-15(22)17-10-3-2-4-11-14(10)20-24-19-11/h2-8,21H,1H3,(H2,17,18,22)/b16-8+
InChIKeyPBPLATMUHZMJIH-LZYBPNLTSA-N
MW343.37 g/mol
LogP2.56
Rot. Bonds4

About 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea

1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea (PubChem CID 137206095) has the molecular formula C15H13N5O3S and a molecular weight of 343.37 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
PubChem CID137206095
Molecular FormulaC15H13N5O3S
Molecular Weight343.37 g/mol
Exact Mass343.07
IUPAC Name1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
SMILESCOc1cc(/C=N/NC(=O)Nc2cccc3nsnc23)ccc1O
InChIInChI=1S/C15H13N5O3S/c1-23-13-7-9(5-6-12(13)21)8-16-18-15(22)17-10-3-2-4-11-14(10)20-24-19-11/h2-8,21H,1H3,(H2,17,18,22)/b16-8+
InChIKeyPBPLATMUHZMJIH-LZYBPNLTSA-N
XLogP2.56
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-benzylideneamino]urea
CID 76853683
1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-fluorophenyl)methylideneamino]urea
CID 76853682
1,3-bis[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135458974
N-(2,3-dichlorophenyl)-N'-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 3379580
N-(2-ethylphenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 135614342
1-(4-chlorophenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 682276
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 135821509
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135491260
1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(3-hydroxy-5-methylphenyl)methylideneamino]urea;1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-[4-(pyrazol-1-ylmethyl)phenyl]methylideneamino]urea;methane
CID 172950131
N-(2-ethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 136864574
N-(2-chlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 135683659
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135684538

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea (CID 137206095) is 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea is COc1cc(/C=N/NC(=O)Nc2cccc3nsnc23)ccc1O.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea?
The InChIKey is PBPLATMUHZMJIH-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H13N5O3S/c1-23-13-7-9(5-6-12(13)21)8-16-18-15(22)17-10-3-2-4-11-14(10)20-24-19-11/h2-8,21H,1H3,(H2,17,18,22)/b16-8+.
What are the key properties of 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea?
1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea has a molecular weight of 343.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 137206095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).