N-cyclopropyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide

C20H20FN3O3S — CID 135569700

IUPACN-cyclopropyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)N(Cc1ccc(F)cc1)C1CC1
InChIInChI=1S/C20H20FN3O3S/c21-15-7-5-14(6-8-15)13-24(16-9-10-16)19(25)11-12-22-20-17-3-1-2-4-18(17)28(26,27)23-20/h1-8,16H,9-13H2,(H,22,23)
InChIKeyFVUXLEFFKLCVJU-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.45
Rot. Bonds6

About N-cyclopropyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide

N-cyclopropyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 135569700) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is N-cyclopropyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID135569700
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC NameN-cyclopropyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)N(Cc1ccc(F)cc1)C1CC1
InChIInChI=1S/C20H20FN3O3S/c21-15-7-5-14(6-8-15)13-24(16-9-10-16)19(25)11-12-22-20-17-3-1-2-4-18(17)28(26,27)23-20/h1-8,16H,9-13H2,(H,22,23)
InChIKeyFVUXLEFFKLCVJU-UHFFFAOYSA-N
XLogP2.45
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of N-cyclopropyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide (CID 135569700) is N-cyclopropyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for N-cyclopropyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for N-cyclopropyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide is O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)N(Cc1ccc(F)cc1)C1CC1.
What is the InChIKey of N-cyclopropyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is FVUXLEFFKLCVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c21-15-7-5-14(6-8-15)13-24(16-9-10-16)19(25)11-12-22-20-17-3-1-2-4-18(17)28(26,27)23-20/h1-8,16H,9-13H2,(H,22,23).
What are the key properties of N-cyclopropyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide?
N-cyclopropyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 401.46 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 135569700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).