1-(2,1,3-benzothiadiazol-4-yl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea

C14H11N5O3S — CID 4121107

IUPAC1-(2,1,3-benzothiadiazol-4-yl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea
SMILESO=C(NN=Cc1ccc(O)cc1O)Nc1cccc2nsnc12
InChIInChI=1S/C14H11N5O3S/c20-9-5-4-8(12(21)6-9)7-15-17-14(22)16-10-2-1-3-11-13(10)19-23-18-11/h1-7,20-21H,(H2,16,17,22)
InChIKeyRLBVMDNZMOAABQ-UHFFFAOYSA-N
MW329.34 g/mol
LogP2.26
Rot. Bonds3

About 1-(2,1,3-benzothiadiazol-4-yl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea

1-(2,1,3-benzothiadiazol-4-yl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea (PubChem CID 4121107) has the molecular formula C14H11N5O3S and a molecular weight of 329.34 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-yl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-yl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea
PubChem CID4121107
Molecular FormulaC14H11N5O3S
Molecular Weight329.34 g/mol
Exact Mass329.06
IUPAC Name1-(2,1,3-benzothiadiazol-4-yl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea
SMILESO=C(NN=Cc1ccc(O)cc1O)Nc1cccc2nsnc12
InChIInChI=1S/C14H11N5O3S/c20-9-5-4-8(12(21)6-9)7-15-17-14(22)16-10-2-1-3-11-13(10)19-23-18-11/h1-7,20-21H,(H2,16,17,22)
InChIKeyRLBVMDNZMOAABQ-UHFFFAOYSA-N
XLogP2.26
TPSA119.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.26
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-yl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-yl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea (CID 4121107) is 1-(2,1,3-benzothiadiazol-4-yl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-yl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-yl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea is O=C(NN=Cc1ccc(O)cc1O)Nc1cccc2nsnc12.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-yl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea?
The InChIKey is RLBVMDNZMOAABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O3S/c20-9-5-4-8(12(21)6-9)7-15-17-14(22)16-10-2-1-3-11-13(10)19-23-18-11/h1-7,20-21H,(H2,16,17,22).
What are the key properties of 1-(2,1,3-benzothiadiazol-4-yl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea?
1-(2,1,3-benzothiadiazol-4-yl)-3-[(2,4-dihydroxyphenyl)methylideneamino]urea has a molecular weight of 329.34 g/mol, XLogP of 2.26, 3 rotatable bonds, 4 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-[(2,4-dihydroxyphenyl)methylideneamino]urea is sourced from PubChem (CID 4121107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).