[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]urea

C15H12N4O4S — CID 168532831

IUPAC[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C15H12N4O4S/c16-15(20)18-17-9-10-5-7-11(8-6-10)23-14-12-3-1-2-4-13(12)24(21,22)19-14/h1-9H,(H3,16,18,20)
InChIKeyVKKQDQJUPFYYSW-UHFFFAOYSA-N
MW344.35 g/mol
LogP1.22
Rot. Bonds3

About [[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]urea

[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]urea (PubChem CID 168532831) has the molecular formula C15H12N4O4S and a molecular weight of 344.35 g/mol. Its IUPAC name is [[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]urea
PubChem CID168532831
Molecular FormulaC15H12N4O4S
Molecular Weight344.35 g/mol
Exact Mass344.06
IUPAC Name[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C15H12N4O4S/c16-15(20)18-17-9-10-5-7-11(8-6-10)23-14-12-3-1-2-4-13(12)24(21,22)19-14/h1-9H,(H3,16,18,20)
InChIKeyVKKQDQJUPFYYSW-UHFFFAOYSA-N
XLogP1.22
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]thiourea
CID 71820212
N-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]aniline
CID 169382806
[(E)-[4-(4-phenoxyphenoxy)phenyl]methylideneamino]urea
CID 10593753
[(E)-benzylideneamino]urea
CID 6861419
2-[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576179
[[4-(3,5-difluorophenoxy)phenyl]methylideneamino]urea
CID 54511746
[(E)-(4-ethoxyphenyl)methylideneamino]urea;methane
CID 18532062
[4-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
CID 6022391
[(Z)-(4-propoxyphenyl)methylideneamino]urea
CID 9017412
3-[4-(2-methylbutan-2-yl)phenoxy]-1,2-benzothiazole 1,1-dioxide
CID 689398
[(E)-[4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 110338795
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetamide
CID 6871859

Frequently Asked Questions

What is the IUPAC name of [[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]urea?
The IUPAC name of [[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]urea (CID 168532831) is [[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]urea.
What is the SMILES notation for [[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]urea?
The canonical SMILES for [[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]urea is NC(=O)NN=Cc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of [[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]urea?
The InChIKey is VKKQDQJUPFYYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4S/c16-15(20)18-17-9-10-5-7-11(8-6-10)23-14-12-3-1-2-4-13(12)24(21,22)19-14/h1-9H,(H3,16,18,20).
What are the key properties of [[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]urea?
[[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]urea has a molecular weight of 344.35 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]methylideneamino]urea is sourced from PubChem (CID 168532831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).