1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)quinoline-2,4-dione

C20H14ClN5O4S2 — CID 10254911

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)quinoline-2,4-dione
SMILESO=C1c2ccccc2N(NCc2cnc(Cl)s2)C(=O)C1C1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C20H14ClN5O4S2/c21-20-22-9-11(31-20)10-23-26-14-7-3-1-5-12(14)17(27)16(19(26)28)18-24-13-6-2-4-8-15(13)32(29,30)25-18/h1-9,16,23H,10H2,(H,24,25)
InChIKeyXWFQFMSKYUEDOK-UHFFFAOYSA-N
MW487.95 g/mol
LogP2.86
Rot. Bonds4

About 1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)quinoline-2,4-dione

1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)quinoline-2,4-dione (PubChem CID 10254911) has the molecular formula C20H14ClN5O4S2 and a molecular weight of 487.95 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)quinoline-2,4-dione.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)quinoline-2,4-dione
PubChem CID10254911
Molecular FormulaC20H14ClN5O4S2
Molecular Weight487.95 g/mol
Exact Mass487.02
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)quinoline-2,4-dione
SMILESO=C1c2ccccc2N(NCc2cnc(Cl)s2)C(=O)C1C1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C20H14ClN5O4S2/c21-20-22-9-11(31-20)10-23-26-14-7-3-1-5-12(14)17(27)16(19(26)28)18-24-13-6-2-4-8-15(13)32(29,30)25-18/h1-9,16,23H,10H2,(H,24,25)
InChIKeyXWFQFMSKYUEDOK-UHFFFAOYSA-N
XLogP2.86
TPSA120.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.95
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)quinoline-2,4-dione with MolForge

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Related Compounds

6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(thiophen-3-ylmethylamino)thieno[3,2-b]pyridine-5,7-dione
CID 10479292
4-[(3-bromophenyl)methylamino]-6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)thieno[3,2-b]pyridine-5,7-dione
CID 10075709
2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione
CID 11154481
2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione
CID 11260176
(5S)-5-benzyl-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,4-dione
CID 10389522
(5S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,4-dione
CID 10004872
(5S)-1-benzyl-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-2,4-dione
CID 10048053
3-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-5-methylimidazolidine-2,4-dione
CID 168583817
(5S)-5-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione
CID 11743485
N-(2-amino-2-oxoethyl)-3-(1-benzyl-2,4-dioxoquinolin-3-yl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazine-7-carboxamide
CID 10459855
N-[3-(4,4-dimethyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 90821062
3-(2-bicyclo[2.2.1]hept-5-enyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 23275163

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)quinoline-2,4-dione?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)quinoline-2,4-dione (CID 10254911) is 1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)quinoline-2,4-dione.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)quinoline-2,4-dione?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)quinoline-2,4-dione is O=C1c2ccccc2N(NCc2cnc(Cl)s2)C(=O)C1C1=NS(=O)(=O)c2ccccc2N1.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)quinoline-2,4-dione?
The InChIKey is XWFQFMSKYUEDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O4S2/c21-20-22-9-11(31-20)10-23-26-14-7-3-1-5-12(14)17(27)16(19(26)28)18-24-13-6-2-4-8-15(13)32(29,30)25-18/h1-9,16,23H,10H2,(H,24,25).
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)quinoline-2,4-dione?
1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)quinoline-2,4-dione has a molecular weight of 487.95 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)quinoline-2,4-dione is sourced from PubChem (CID 10254911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).