4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]benzamide

C19H11ClFN3O2S — CID 8609059

IUPAC4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]benzamide
SMILESO=C(c1ccc(Cl)cc1)N(/N=C\c1ccco1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C19H11ClFN3O2S/c20-13-5-3-12(4-6-13)18(25)24(22-11-15-2-1-9-26-15)19-23-16-8-7-14(21)10-17(16)27-19/h1-11H/b22-11-
InChIKeyFLRRYRRFHXZEAF-JJFYIABZSA-N
MW399.83 g/mol
LogP5.36
Rot. Bonds4

About 4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]benzamide

4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]benzamide (PubChem CID 8609059) has the molecular formula C19H11ClFN3O2S and a molecular weight of 399.83 g/mol. Its IUPAC name is 4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]benzamide
PubChem CID8609059
Molecular FormulaC19H11ClFN3O2S
Molecular Weight399.83 g/mol
Exact Mass399.02
IUPAC Name4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]benzamide
SMILESO=C(c1ccc(Cl)cc1)N(/N=C\c1ccco1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C19H11ClFN3O2S/c20-13-5-3-12(4-6-13)18(25)24(22-11-15-2-1-9-26-15)19-23-16-8-7-14(21)10-17(16)27-19/h1-11H/b22-11-
InChIKeyFLRRYRRFHXZEAF-JJFYIABZSA-N
XLogP5.36
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.83
LogP ≤ 55.36
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]benzamide?
The IUPAC name of 4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]benzamide (CID 8609059) is 4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]benzamide.
What is the SMILES notation for 4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]benzamide?
The canonical SMILES for 4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]benzamide is O=C(c1ccc(Cl)cc1)N(/N=C\c1ccco1)c1nc2ccc(F)cc2s1.
What is the InChIKey of 4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]benzamide?
The InChIKey is FLRRYRRFHXZEAF-JJFYIABZSA-N. The full InChI is InChI=1S/C19H11ClFN3O2S/c20-13-5-3-12(4-6-13)18(25)24(22-11-15-2-1-9-26-15)19-23-16-8-7-14(21)10-17(16)27-19/h1-11H/b22-11-.
What are the key properties of 4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]benzamide?
4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]benzamide has a molecular weight of 399.83 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 8609059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).