(2-fluoro-5-methylphenyl)-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]cyanamide

C17H14FN3O3S — CID 166405531

IUPAC(2-fluoro-5-methylphenyl)-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]cyanamide
SMILESCc1ccc(F)c(N(C#N)CCN2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C17H14FN3O3S/c1-12-6-7-14(18)15(10-12)20(11-19)8-9-21-17(22)13-4-2-3-5-16(13)25(21,23)24/h2-7,10H,8-9H2,1H3
InChIKeyIYYFFEQACARNRE-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.27
Rot. Bonds4

About (2-fluoro-5-methylphenyl)-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]cyanamide

(2-fluoro-5-methylphenyl)-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]cyanamide (PubChem CID 166405531) has the molecular formula C17H14FN3O3S and a molecular weight of 359.38 g/mol. Its IUPAC name is (2-fluoro-5-methylphenyl)-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]cyanamide.

Molecular Properties

Compound Name(2-fluoro-5-methylphenyl)-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]cyanamide
PubChem CID166405531
Molecular FormulaC17H14FN3O3S
Molecular Weight359.38 g/mol
Exact Mass359.07
IUPAC Name(2-fluoro-5-methylphenyl)-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]cyanamide
SMILESCc1ccc(F)c(N(C#N)CCN2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C17H14FN3O3S/c1-12-6-7-14(18)15(10-12)20(11-19)8-9-21-17(22)13-4-2-3-5-16(13)25(21,23)24/h2-7,10H,8-9H2,1H3
InChIKeyIYYFFEQACARNRE-UHFFFAOYSA-N
XLogP2.27
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-methylphenyl)-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]cyanamide?
The IUPAC name of (2-fluoro-5-methylphenyl)-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]cyanamide (CID 166405531) is (2-fluoro-5-methylphenyl)-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]cyanamide.
What is the SMILES notation for (2-fluoro-5-methylphenyl)-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]cyanamide?
The canonical SMILES for (2-fluoro-5-methylphenyl)-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]cyanamide is Cc1ccc(F)c(N(C#N)CCN2C(=O)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of (2-fluoro-5-methylphenyl)-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]cyanamide?
The InChIKey is IYYFFEQACARNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3S/c1-12-6-7-14(18)15(10-12)20(11-19)8-9-21-17(22)13-4-2-3-5-16(13)25(21,23)24/h2-7,10H,8-9H2,1H3.
What are the key properties of (2-fluoro-5-methylphenyl)-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]cyanamide?
(2-fluoro-5-methylphenyl)-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]cyanamide has a molecular weight of 359.38 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-methylphenyl)-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]cyanamide is sourced from PubChem (CID 166405531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).