3-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide

C20H14FN3O2S2 — CID 8609295

IUPAC3-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
SMILESCOc1ccc2nc(N(/N=C\c3cccs3)C(=O)c3cccc(F)c3)sc2c1
InChIInChI=1S/C20H14FN3O2S2/c1-26-15-7-8-17-18(11-15)28-20(23-17)24(22-12-16-6-3-9-27-16)19(25)13-4-2-5-14(21)10-13/h2-12H,1H3/b22-12-
InChIKeyHLEHHUCUYYZWPC-UUYOSTAYSA-N
MW411.48 g/mol
LogP5.19
Rot. Bonds5

About 3-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide

3-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide (PubChem CID 8609295) has the molecular formula C20H14FN3O2S2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide.

Molecular Properties

Compound Name3-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
PubChem CID8609295
Molecular FormulaC20H14FN3O2S2
Molecular Weight411.48 g/mol
Exact Mass411.05
IUPAC Name3-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
SMILESCOc1ccc2nc(N(/N=C\c3cccs3)C(=O)c3cccc(F)c3)sc2c1
InChIInChI=1S/C20H14FN3O2S2/c1-26-15-7-8-17-18(11-15)28-20(23-17)24(22-12-16-6-3-9-27-16)19(25)13-4-2-5-14(21)10-13/h2-12H,1H3/b22-12-
InChIKeyHLEHHUCUYYZWPC-UUYOSTAYSA-N
XLogP5.19
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide?
The IUPAC name of 3-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide (CID 8609295) is 3-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide.
What is the SMILES notation for 3-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide?
The canonical SMILES for 3-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide is COc1ccc2nc(N(/N=C\c3cccs3)C(=O)c3cccc(F)c3)sc2c1.
What is the InChIKey of 3-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide?
The InChIKey is HLEHHUCUYYZWPC-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H14FN3O2S2/c1-26-15-7-8-17-18(11-15)28-20(23-17)24(22-12-16-6-3-9-27-16)19(25)13-4-2-5-14(21)10-13/h2-12H,1H3/b22-12-.
What are the key properties of 3-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide?
3-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide has a molecular weight of 411.48 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 8609295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).