(12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(3-hydroxypyrrolidin-1-yl)methanone

C20H16ClN3O2S — CID 123509252

IUPAC(12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(3-hydroxypyrrolidin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)-c1cc(Cl)c3cccnc3c1NS2)N1CCC(O)C1
InChIInChI=1S/C20H16ClN3O2S/c21-16-9-15-14-8-11(20(26)24-7-5-12(25)10-24)3-4-17(14)27-23-19(15)18-13(16)2-1-6-22-18/h1-4,6,8-9,12,23,25H,5,7,10H2
InChIKeyPOMOTGXHANPMCH-UHFFFAOYSA-N
MW397.89 g/mol
LogP4.19
Rot. Bonds1

About (12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(3-hydroxypyrrolidin-1-yl)methanone

(12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 123509252) has the molecular formula C20H16ClN3O2S and a molecular weight of 397.89 g/mol. Its IUPAC name is (12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID123509252
Molecular FormulaC20H16ClN3O2S
Molecular Weight397.89 g/mol
Exact Mass397.07
IUPAC Name(12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(3-hydroxypyrrolidin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)-c1cc(Cl)c3cccnc3c1NS2)N1CCC(O)C1
InChIInChI=1S/C20H16ClN3O2S/c21-16-9-15-14-8-11(20(26)24-7-5-12(25)10-24)3-4-17(14)27-23-19(15)18-13(16)2-1-6-22-18/h1-4,6,8-9,12,23,25H,5,7,10H2
InChIKeyPOMOTGXHANPMCH-UHFFFAOYSA-N
XLogP4.19
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(4-methylpiperazin-1-yl)methanone
CID 126516719
(3,4-dichlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261191
(3-chloro-4-hydroxyphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918769
(3-hydroxypyrrolidin-1-yl)-quinolin-8-ylmethanone
CID 62917957
(4-amino-3-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107209802
(4-bromo-3-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 81002096
(3,4-dichlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43390830
2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029470
(3-hydroxypyrrolidin-1-yl)-(1H-indazol-5-yl)methanone
CID 62916238
(3-hydroxypyrrolidin-1-yl)-pyridin-4-ylmethanone
CID 62917595
(6-bromo-3-pyridinyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79041393
(3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261910

Frequently Asked Questions

What is the IUPAC name of (12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of (12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(3-hydroxypyrrolidin-1-yl)methanone (CID 123509252) is (12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for (12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(3-hydroxypyrrolidin-1-yl)methanone is O=C(c1ccc2c(c1)-c1cc(Cl)c3cccnc3c1NS2)N1CCC(O)C1.
What is the InChIKey of (12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is POMOTGXHANPMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S/c21-16-9-15-14-8-11(20(26)24-7-5-12(25)10-24)3-4-17(14)27-23-19(15)18-13(16)2-1-6-22-18/h1-4,6,8-9,12,23,25H,5,7,10H2.
What are the key properties of (12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(3-hydroxypyrrolidin-1-yl)methanone?
(12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 397.89 g/mol, XLogP of 4.19, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12-chloro-5H-quinolino[8,7-c][1,2]benzothiazin-9-yl)-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 123509252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).