(NZ)-N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide

C20H19FN2O2S2 — CID 16841645

IUPAC(NZ)-N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide
SMILESC#CCn1/c(=N/S(=O)(=O)c2ccc(F)cc2)sc2cc(CCCC)ccc21
InChIInChI=1S/C20H19FN2O2S2/c1-3-5-6-15-7-12-18-19(14-15)26-20(23(18)13-4-2)22-27(24,25)17-10-8-16(21)9-11-17/h2,7-12,14H,3,5-6,13H2,1H3/b22-20-
InChIKeyQZWKLXWYLIQAJZ-XDOYNYLZSA-N
MW402.52 g/mol
LogP4.11
Rot. Bonds6

About (NZ)-N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide

(NZ)-N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide (PubChem CID 16841645) has the molecular formula C20H19FN2O2S2 and a molecular weight of 402.52 g/mol. Its IUPAC name is (NZ)-N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name(NZ)-N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide
PubChem CID16841645
Molecular FormulaC20H19FN2O2S2
Molecular Weight402.52 g/mol
Exact Mass402.09
IUPAC Name(NZ)-N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide
SMILESC#CCn1/c(=N/S(=O)(=O)c2ccc(F)cc2)sc2cc(CCCC)ccc21
InChIInChI=1S/C20H19FN2O2S2/c1-3-5-6-15-7-12-18-19(14-15)26-20(23(18)13-4-2)22-27(24,25)17-10-8-16(21)9-11-17/h2,7-12,14H,3,5-6,13H2,1H3/b22-20-
InChIKeyQZWKLXWYLIQAJZ-XDOYNYLZSA-N
XLogP4.11
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide?
The IUPAC name of (NZ)-N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide (CID 16841645) is (NZ)-N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide.
What is the SMILES notation for (NZ)-N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide?
The canonical SMILES for (NZ)-N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide is C#CCn1/c(=N/S(=O)(=O)c2ccc(F)cc2)sc2cc(CCCC)ccc21.
What is the InChIKey of (NZ)-N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide?
The InChIKey is QZWKLXWYLIQAJZ-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19FN2O2S2/c1-3-5-6-15-7-12-18-19(14-15)26-20(23(18)13-4-2)22-27(24,25)17-10-8-16(21)9-11-17/h2,7-12,14H,3,5-6,13H2,1H3/b22-20-.
What are the key properties of (NZ)-N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide?
(NZ)-N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide has a molecular weight of 402.52 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 16841645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).