2-(3-chloro-1-phenylpropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene

C19H20ClNO3S — CID 19074410

IUPAC2-(3-chloro-1-phenylpropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene
SMILESC=C.O=C1CN(C(CCCl)c2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C17H16ClNO3S.C2H4/c18-11-10-15(13-6-2-1-3-7-13)19-12-16(20)14-8-4-5-9-17(14)23(19,21)22;1-2/h1-9,15H,10-12H2;1-2H2
InChIKeyAMIQYFYBSVCDNQ-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.05
Rot. Bonds4

About 2-(3-chloro-1-phenylpropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene

2-(3-chloro-1-phenylpropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene (PubChem CID 19074410) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is 2-(3-chloro-1-phenylpropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene.

Molecular Properties

Compound Name2-(3-chloro-1-phenylpropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene
PubChem CID19074410
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Name2-(3-chloro-1-phenylpropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene
SMILESC=C.O=C1CN(C(CCCl)c2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C17H16ClNO3S.C2H4/c18-11-10-15(13-6-2-1-3-7-13)19-12-16(20)14-8-4-5-9-17(14)23(19,21)22;1-2/h1-9,15H,10-12H2;1-2H2
InChIKeyAMIQYFYBSVCDNQ-UHFFFAOYSA-N
XLogP4.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-chloro-1-phenylpropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chloropropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene
CID 19074389
2-[(4-chlorophenyl)-phenylmethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 176900604
2-butyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 23612074
3-(2-chloro-1-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 66033894
2-[3-[benzyl(butyl)amino]propyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;hydrochloride
CID 19074392
2-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid
CID 10663280
2-(5-chloropentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 43168516
2-[(1R)-3-amino-1-phenylpropyl]isoindole-1,3-dione
CID 70370419
2-[(1S)-1-phenylpropyl]isoindole-1,3-dione
CID 174517685
1-benzhydryl-3-(chloromethyl)azetidine
CID 15015453
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-phenylbutanoic acid
CID 60829321
4-chloro-1-[(1S)-3-chloro-1-phenylpropyl]-2,3-dihydroindole
CID 88990099

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-1-phenylpropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene?
The IUPAC name of 2-(3-chloro-1-phenylpropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene (CID 19074410) is 2-(3-chloro-1-phenylpropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene.
What is the SMILES notation for 2-(3-chloro-1-phenylpropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene?
The canonical SMILES for 2-(3-chloro-1-phenylpropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene is C=C.O=C1CN(C(CCCl)c2ccccc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of 2-(3-chloro-1-phenylpropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene?
The InChIKey is AMIQYFYBSVCDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3S.C2H4/c18-11-10-15(13-6-2-1-3-7-13)19-12-16(20)14-8-4-5-9-17(14)23(19,21)22;1-2/h1-9,15H,10-12H2;1-2H2.
What are the key properties of 2-(3-chloro-1-phenylpropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene?
2-(3-chloro-1-phenylpropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene has a molecular weight of 377.89 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-1-phenylpropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene is sourced from PubChem (CID 19074410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).