6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)hexanamide

C22H24FN3O3S2 — CID 135996770

IUPAC6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)hexanamide
SMILESO=C(CCCCC/N=C1\NS(=O)(=O)c2ccccc21)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C22H24FN3O3S2/c23-15-9-10-19-17(14-15)18(11-13-30-19)25-21(27)8-2-1-5-12-24-22-16-6-3-4-7-20(16)31(28,29)26-22/h3-4,6-7,9-10,14,18H,1-2,5,8,11-13H2,(H,24,26)(H,25,27)
InChIKeyOJDGWWQOARNLOB-UHFFFAOYSA-N
MW461.58 g/mol
LogP3.78
Rot. Bonds7

About 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)hexanamide

6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)hexanamide (PubChem CID 135996770) has the molecular formula C22H24FN3O3S2 and a molecular weight of 461.58 g/mol. Its IUPAC name is 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)hexanamide.

Molecular Properties

Compound Name6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)hexanamide
PubChem CID135996770
Molecular FormulaC22H24FN3O3S2
Molecular Weight461.58 g/mol
Exact Mass461.12
IUPAC Name6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)hexanamide
SMILESO=C(CCCCC/N=C1\NS(=O)(=O)c2ccccc21)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C22H24FN3O3S2/c23-15-9-10-19-17(14-15)18(11-13-30-19)25-21(27)8-2-1-5-12-24-22-16-6-3-4-7-20(16)31(28,29)26-22/h3-4,6-7,9-10,14,18H,1-2,5,8,11-13H2,(H,24,26)(H,25,27)
InChIKeyOJDGWWQOARNLOB-UHFFFAOYSA-N
XLogP3.78
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)hexanamide?
The IUPAC name of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)hexanamide (CID 135996770) is 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)hexanamide.
What is the SMILES notation for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)hexanamide?
The canonical SMILES for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)hexanamide is O=C(CCCCC/N=C1\NS(=O)(=O)c2ccccc21)NC1CCSc2ccc(F)cc21.
What is the InChIKey of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)hexanamide?
The InChIKey is OJDGWWQOARNLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S2/c23-15-9-10-19-17(14-15)18(11-13-30-19)25-21(27)8-2-1-5-12-24-22-16-6-3-4-7-20(16)31(28,29)26-22/h3-4,6-7,9-10,14,18H,1-2,5,8,11-13H2,(H,24,26)(H,25,27).
What are the key properties of 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)hexanamide?
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)hexanamide has a molecular weight of 461.58 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)hexanamide is sourced from PubChem (CID 135996770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).