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

C16H13ClFN3O3S — CID 135401587

IUPACN-(2-chloro-4-fluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)Nc1ccc(F)cc1Cl
InChIInChI=1S/C16H13ClFN3O3S/c17-12-9-10(18)5-6-13(12)20-15(22)7-8-19-16-11-3-1-2-4-14(11)25(23,24)21-16/h1-6,9H,7-8H2,(H,19,21)(H,20,22)
InChIKeyAKYOHKOTBSMYCJ-UHFFFAOYSA-N
MW381.82 g/mol
LogP2.55
Rot. Bonds4

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

N-(2-chloro-4-fluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (PubChem CID 135401587) has the molecular formula C16H13ClFN3O3S and a molecular weight of 381.82 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
PubChem CID135401587
Molecular FormulaC16H13ClFN3O3S
Molecular Weight381.82 g/mol
Exact Mass381.04
IUPAC NameN-(2-chloro-4-fluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)Nc1ccc(F)cc1Cl
InChIInChI=1S/C16H13ClFN3O3S/c17-12-9-10(18)5-6-13(12)20-15(22)7-8-19-16-11-3-1-2-4-14(11)25(23,24)21-16/h1-6,9H,7-8H2,(H,19,21)(H,20,22)
InChIKeyAKYOHKOTBSMYCJ-UHFFFAOYSA-N
XLogP2.55
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 52.55
H-Bond Donors ≤ 52
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-(2-chloro-4-fluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (CID 135401587) is N-(2-chloro-4-fluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)Nc1ccc(F)cc1Cl.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The InChIKey is AKYOHKOTBSMYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O3S/c17-12-9-10(18)5-6-13(12)20-15(22)7-8-19-16-11-3-1-2-4-14(11)25(23,24)21-16/h1-6,9H,7-8H2,(H,19,21)(H,20,22).
What are the key properties of N-(2-chloro-4-fluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
N-(2-chloro-4-fluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide has a molecular weight of 381.82 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is sourced from PubChem (CID 135401587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).