7,8-dichloro-4-(8-fluoroquinolin-3-yl)-2,2-dimethyl-1,3-benzothiazine

C19H13Cl2FN2S — CID 165392469

IUPAC7,8-dichloro-4-(8-fluoroquinolin-3-yl)-2,2-dimethyl-1,3-benzothiazine
SMILESCC1(C)N=C(c2cnc3c(F)cccc3c2)c2ccc(Cl)c(Cl)c2S1
InChIInChI=1S/C19H13Cl2FN2S/c1-19(2)24-16(12-6-7-13(20)15(21)18(12)25-19)11-8-10-4-3-5-14(22)17(10)23-9-11/h3-9H,1-2H3
InChIKeyQGWHATDPURRFQN-UHFFFAOYSA-N
MW391.30 g/mol
LogP6.36
Rot. Bonds1

About 7,8-dichloro-4-(8-fluoroquinolin-3-yl)-2,2-dimethyl-1,3-benzothiazine

7,8-dichloro-4-(8-fluoroquinolin-3-yl)-2,2-dimethyl-1,3-benzothiazine (PubChem CID 165392469) has the molecular formula C19H13Cl2FN2S and a molecular weight of 391.30 g/mol. Its IUPAC name is 7,8-dichloro-4-(8-fluoroquinolin-3-yl)-2,2-dimethyl-1,3-benzothiazine.

Molecular Properties

Compound Name7,8-dichloro-4-(8-fluoroquinolin-3-yl)-2,2-dimethyl-1,3-benzothiazine
PubChem CID165392469
Molecular FormulaC19H13Cl2FN2S
Molecular Weight391.30 g/mol
Exact Mass390.02
IUPAC Name7,8-dichloro-4-(8-fluoroquinolin-3-yl)-2,2-dimethyl-1,3-benzothiazine
SMILESCC1(C)N=C(c2cnc3c(F)cccc3c2)c2ccc(Cl)c(Cl)c2S1
InChIInChI=1S/C19H13Cl2FN2S/c1-19(2)24-16(12-6-7-13(20)15(21)18(12)25-19)11-8-10-4-3-5-14(22)17(10)23-9-11/h3-9H,1-2H3
InChIKeyQGWHATDPURRFQN-UHFFFAOYSA-N
XLogP6.36
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.30
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(8-fluoroquinolin-3-yl)-2,2-dimethyl-1,3-benzothiazine
CID 165392471
4-(8-fluoroquinolin-3-yl)-1,2,2-trimethylquinazoline
CID 167451965
5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline
CID 23160741
9-fluoro-5-(8-fluoroquinolin-3-yl)-2,2-dimethyl-3H-1,4-benzoxazepine
CID 67114177
3-(3,3-dimethyl-6-pyridin-2-yl-4H-pyrrolo[1,2-a]pyrazin-1-yl)-8-fluoroquinoline
CID 156881432
8-bromo-3-(3,3-dimethyl-4H-isoquinolin-1-yl)quinoline
CID 90308670
(4S)-4-benzyl-2-(8-fluoroquinolin-3-yl)-4,6,6-trimethyl-5H-1,3-oxazine
CID 146460646
(3S,4S)-5-bromo-1-(8-fluoroquinolin-3-yl)-3,4,6-trimethyl-3,4-dihydroisoquinoline
CID 171488615
6-fluoro-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline
CID 23160905
5-fluoro-1-(6-fluoroquinolin-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 23160881
1-(8-fluoroquinolin-3-yl)ethanone
CID 75355413
3-(1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-yl)-8-fluoroquinoline
CID 176667061

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-4-(8-fluoroquinolin-3-yl)-2,2-dimethyl-1,3-benzothiazine?
The IUPAC name of 7,8-dichloro-4-(8-fluoroquinolin-3-yl)-2,2-dimethyl-1,3-benzothiazine (CID 165392469) is 7,8-dichloro-4-(8-fluoroquinolin-3-yl)-2,2-dimethyl-1,3-benzothiazine.
What is the SMILES notation for 7,8-dichloro-4-(8-fluoroquinolin-3-yl)-2,2-dimethyl-1,3-benzothiazine?
The canonical SMILES for 7,8-dichloro-4-(8-fluoroquinolin-3-yl)-2,2-dimethyl-1,3-benzothiazine is CC1(C)N=C(c2cnc3c(F)cccc3c2)c2ccc(Cl)c(Cl)c2S1.
What is the InChIKey of 7,8-dichloro-4-(8-fluoroquinolin-3-yl)-2,2-dimethyl-1,3-benzothiazine?
The InChIKey is QGWHATDPURRFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2FN2S/c1-19(2)24-16(12-6-7-13(20)15(21)18(12)25-19)11-8-10-4-3-5-14(22)17(10)23-9-11/h3-9H,1-2H3.
What are the key properties of 7,8-dichloro-4-(8-fluoroquinolin-3-yl)-2,2-dimethyl-1,3-benzothiazine?
7,8-dichloro-4-(8-fluoroquinolin-3-yl)-2,2-dimethyl-1,3-benzothiazine has a molecular weight of 391.30 g/mol, XLogP of 6.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-4-(8-fluoroquinolin-3-yl)-2,2-dimethyl-1,3-benzothiazine is sourced from PubChem (CID 165392469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).