(1Z)-1-(1-methyl-1-oxo-1,2-benzothiazol-3-ylidene)-3-phenylurea

C15H13N3O2S — CID 6280071

IUPAC(1Z)-1-(1-methyl-1-oxo-1,2-benzothiazol-3-ylidene)-3-phenylurea
SMILESCS1(=O)=N/C(=N\C(=O)Nc2ccccc2)c2ccccc21
InChIInChI=1S/C15H13N3O2S/c1-21(20)13-10-6-5-9-12(13)14(18-21)17-15(19)16-11-7-3-2-4-8-11/h2-10H,1H3,(H,16,19)/b17-14-
InChIKeyRFKLUZDLXGHEBA-VKAVYKQESA-N
MW299.36 g/mol
LogP3.14
Rot. Bonds1

About (1Z)-1-(1-methyl-1-oxo-1,2-benzothiazol-3-ylidene)-3-phenylurea

(1Z)-1-(1-methyl-1-oxo-1,2-benzothiazol-3-ylidene)-3-phenylurea (PubChem CID 6280071) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is (1Z)-1-(1-methyl-1-oxo-1,2-benzothiazol-3-ylidene)-3-phenylurea.

Molecular Properties

Compound Name(1Z)-1-(1-methyl-1-oxo-1,2-benzothiazol-3-ylidene)-3-phenylurea
PubChem CID6280071
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name(1Z)-1-(1-methyl-1-oxo-1,2-benzothiazol-3-ylidene)-3-phenylurea
SMILESCS1(=O)=N/C(=N\C(=O)Nc2ccccc2)c2ccccc21
InChIInChI=1S/C15H13N3O2S/c1-21(20)13-10-6-5-9-12(13)14(18-21)17-15(19)16-11-7-3-2-4-8-11/h2-10H,1H3,(H,16,19)/b17-14-
InChIKeyRFKLUZDLXGHEBA-VKAVYKQESA-N
XLogP3.14
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methyl-1-oxido-1,2-benzothiazol-3-yl)-3-phenylurea
CID 20981321
N-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803796
(3E)-1-methyl-3-[(4-methylphenyl)methylidene]-1,2-benzothiazole 1-oxide
CID 177457671
1-(2-hydroxypyridazin-3-ylidene)-3-phenylurea
CID 54374887
(1E)-1-(1-hydroxyquinolin-5-ylidene)-3-phenylurea
CID 134113276
cobalt;N-phenylacetamide
CID 158689050
4,5-bis(4-fluorophenyl)-2-methyl-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide
CID 102134075
methyl 2-(2-anilino-2-oxoethyl)-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
CID 46297775
nitrous acid;N-phenylacetamide
CID 174797407
1-methyl-2,2,4-trioxo-N-phenyl-2lambda6,1-benzothiazine-3-carboxamide
CID 7085957
1-(1-hydroxy-2-methyl-4-pyridinylidene)-3-phenylurea
CID 54070564
2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-phenylacetamide
CID 17200692

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(1-methyl-1-oxo-1,2-benzothiazol-3-ylidene)-3-phenylurea?
The IUPAC name of (1Z)-1-(1-methyl-1-oxo-1,2-benzothiazol-3-ylidene)-3-phenylurea (CID 6280071) is (1Z)-1-(1-methyl-1-oxo-1,2-benzothiazol-3-ylidene)-3-phenylurea.
What is the SMILES notation for (1Z)-1-(1-methyl-1-oxo-1,2-benzothiazol-3-ylidene)-3-phenylurea?
The canonical SMILES for (1Z)-1-(1-methyl-1-oxo-1,2-benzothiazol-3-ylidene)-3-phenylurea is CS1(=O)=N/C(=N\C(=O)Nc2ccccc2)c2ccccc21.
What is the InChIKey of (1Z)-1-(1-methyl-1-oxo-1,2-benzothiazol-3-ylidene)-3-phenylurea?
The InChIKey is RFKLUZDLXGHEBA-VKAVYKQESA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-21(20)13-10-6-5-9-12(13)14(18-21)17-15(19)16-11-7-3-2-4-8-11/h2-10H,1H3,(H,16,19)/b17-14-.
What are the key properties of (1Z)-1-(1-methyl-1-oxo-1,2-benzothiazol-3-ylidene)-3-phenylurea?
(1Z)-1-(1-methyl-1-oxo-1,2-benzothiazol-3-ylidene)-3-phenylurea has a molecular weight of 299.36 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(1-methyl-1-oxo-1,2-benzothiazol-3-ylidene)-3-phenylurea is sourced from PubChem (CID 6280071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).