3-(4-chloro-N-ethylanilino)-4a,5,6,10b-tetrahydrobenzo[f][1,3]benzothiazin-1-one

C20H19ClN2OS — CID 59485226

IUPAC3-(4-chloro-N-ethylanilino)-4a,5,6,10b-tetrahydrobenzo[f][1,3]benzothiazin-1-one
SMILESCCN(C1=NC(=O)C2c3ccccc3CCC2S1)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2OS/c1-2-23(15-10-8-14(21)9-11-15)20-22-19(24)18-16-6-4-3-5-13(16)7-12-17(18)25-20/h3-6,8-11,17-18H,2,7,12H2,1H3
InChIKeyVYXXNUNNAMCIFB-UHFFFAOYSA-N
MW370.91 g/mol
LogP4.89
Rot. Bonds2

About 3-(4-chloro-N-ethylanilino)-4a,5,6,10b-tetrahydrobenzo[f][1,3]benzothiazin-1-one

3-(4-chloro-N-ethylanilino)-4a,5,6,10b-tetrahydrobenzo[f][1,3]benzothiazin-1-one (PubChem CID 59485226) has the molecular formula C20H19ClN2OS and a molecular weight of 370.91 g/mol. Its IUPAC name is 3-(4-chloro-N-ethylanilino)-4a,5,6,10b-tetrahydrobenzo[f][1,3]benzothiazin-1-one.

Molecular Properties

Compound Name3-(4-chloro-N-ethylanilino)-4a,5,6,10b-tetrahydrobenzo[f][1,3]benzothiazin-1-one
PubChem CID59485226
Molecular FormulaC20H19ClN2OS
Molecular Weight370.91 g/mol
Exact Mass370.09
IUPAC Name3-(4-chloro-N-ethylanilino)-4a,5,6,10b-tetrahydrobenzo[f][1,3]benzothiazin-1-one
SMILESCCN(C1=NC(=O)C2c3ccccc3CCC2S1)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2OS/c1-2-23(15-10-8-14(21)9-11-15)20-22-19(24)18-16-6-4-3-5-13(16)7-12-17(18)25-20/h3-6,8-11,17-18H,2,7,12H2,1H3
InChIKeyVYXXNUNNAMCIFB-UHFFFAOYSA-N
XLogP4.89
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.91
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-N-ethylanilino)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[e][1,3]thiazin-4-one
CID 59485212
N'-(2,3-dihydro-1H-inden-1-yl)-N'-methylethane-1,2-diamine
CID 62682207
1-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 66809019
5-chloro-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-methylpyrimidin-2-amine
CID 99813703
3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
CID 54561641
1-ethyl-2,3-dihydro-1H-indene
CID 20971
7-(4-chlorophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine
CID 616851
(1S,2S)-1-ethyl-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 163236306
N'-methyl-N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethyl)ethane-1,2-diamine
CID 23791959
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 30228496
2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 28547172
5-chloro-N-(2,3-dihydro-1H-inden-1-yl)-N-methylthiophene-2-carboxamide
CID 43049148

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-N-ethylanilino)-4a,5,6,10b-tetrahydrobenzo[f][1,3]benzothiazin-1-one?
The IUPAC name of 3-(4-chloro-N-ethylanilino)-4a,5,6,10b-tetrahydrobenzo[f][1,3]benzothiazin-1-one (CID 59485226) is 3-(4-chloro-N-ethylanilino)-4a,5,6,10b-tetrahydrobenzo[f][1,3]benzothiazin-1-one.
What is the SMILES notation for 3-(4-chloro-N-ethylanilino)-4a,5,6,10b-tetrahydrobenzo[f][1,3]benzothiazin-1-one?
The canonical SMILES for 3-(4-chloro-N-ethylanilino)-4a,5,6,10b-tetrahydrobenzo[f][1,3]benzothiazin-1-one is CCN(C1=NC(=O)C2c3ccccc3CCC2S1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chloro-N-ethylanilino)-4a,5,6,10b-tetrahydrobenzo[f][1,3]benzothiazin-1-one?
The InChIKey is VYXXNUNNAMCIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2OS/c1-2-23(15-10-8-14(21)9-11-15)20-22-19(24)18-16-6-4-3-5-13(16)7-12-17(18)25-20/h3-6,8-11,17-18H,2,7,12H2,1H3.
What are the key properties of 3-(4-chloro-N-ethylanilino)-4a,5,6,10b-tetrahydrobenzo[f][1,3]benzothiazin-1-one?
3-(4-chloro-N-ethylanilino)-4a,5,6,10b-tetrahydrobenzo[f][1,3]benzothiazin-1-one has a molecular weight of 370.91 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-N-ethylanilino)-4a,5,6,10b-tetrahydrobenzo[f][1,3]benzothiazin-1-one is sourced from PubChem (CID 59485226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).