7-(4H-3,1-benzothiazin-2-yloxy)-3-[[2-fluoro-3-(methylaminosulfanylamino)phenyl]methyl]-4-methylchromen-2-one

C26H22FN3O3S2 — CID 143523142

IUPAC7-(4H-3,1-benzothiazin-2-yloxy)-3-[[2-fluoro-3-(methylaminosulfanylamino)phenyl]methyl]-4-methylchromen-2-one
SMILESCNSNc1cccc(Cc2c(C)c3ccc(OC4=Nc5ccccc5CS4)cc3oc2=O)c1F
InChIInChI=1S/C26H22FN3O3S2/c1-15-19-11-10-18(32-26-29-21-8-4-3-6-17(21)14-34-26)13-23(19)33-25(31)20(15)12-16-7-5-9-22(24(16)27)30-35-28-2/h3-11,13,28,30H,12,14H2,1-2H3
InChIKeyKCNBIKSAEAXJIG-UHFFFAOYSA-N
MW507.61 g/mol
LogP6.34
Rot. Bonds6

About 7-(4H-3,1-benzothiazin-2-yloxy)-3-[[2-fluoro-3-(methylaminosulfanylamino)phenyl]methyl]-4-methylchromen-2-one

7-(4H-3,1-benzothiazin-2-yloxy)-3-[[2-fluoro-3-(methylaminosulfanylamino)phenyl]methyl]-4-methylchromen-2-one (PubChem CID 143523142) has the molecular formula C26H22FN3O3S2 and a molecular weight of 507.61 g/mol. Its IUPAC name is 7-(4H-3,1-benzothiazin-2-yloxy)-3-[[2-fluoro-3-(methylaminosulfanylamino)phenyl]methyl]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-(4H-3,1-benzothiazin-2-yloxy)-3-[[2-fluoro-3-(methylaminosulfanylamino)phenyl]methyl]-4-methylchromen-2-one
PubChem CID143523142
Molecular FormulaC26H22FN3O3S2
Molecular Weight507.61 g/mol
Exact Mass507.11
IUPAC Name7-(4H-3,1-benzothiazin-2-yloxy)-3-[[2-fluoro-3-(methylaminosulfanylamino)phenyl]methyl]-4-methylchromen-2-one
SMILESCNSNc1cccc(Cc2c(C)c3ccc(OC4=Nc5ccccc5CS4)cc3oc2=O)c1F
InChIInChI=1S/C26H22FN3O3S2/c1-15-19-11-10-18(32-26-29-21-8-4-3-6-17(21)14-34-26)13-23(19)33-25(31)20(15)12-16-7-5-9-22(24(16)27)30-35-28-2/h3-11,13,28,30H,12,14H2,1-2H3
InChIKeyKCNBIKSAEAXJIG-UHFFFAOYSA-N
XLogP6.34
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-(4H-3,1-benzothiazin-2-yloxy)-3-[[2-fluoro-3-(methylaminosulfanylamino)phenyl]methyl]-4-methylchromen-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-4,5-dihydro-1,3-thiazole
CID 88984077
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 129259938
ethane;2-[3-[[2-fluoro-3-(sulfinamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-1,3-thiazole
CID 143523054
CID 87181285
CID 87181285
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one
CID 143749837
7-(1,3-benzothiazol-2-yloxy)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methylchromen-2-one
CID 24753149
2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide
CID 171506962
N-[2-fluoro-3-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]phenyl]ethenesulfonamide
CID 169262664
[3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate
CID 89233752
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 169262616
3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 169262626
3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 169262667

Frequently Asked Questions

What is the IUPAC name of 7-(4H-3,1-benzothiazin-2-yloxy)-3-[[2-fluoro-3-(methylaminosulfanylamino)phenyl]methyl]-4-methylchromen-2-one?
The IUPAC name of 7-(4H-3,1-benzothiazin-2-yloxy)-3-[[2-fluoro-3-(methylaminosulfanylamino)phenyl]methyl]-4-methylchromen-2-one (CID 143523142) is 7-(4H-3,1-benzothiazin-2-yloxy)-3-[[2-fluoro-3-(methylaminosulfanylamino)phenyl]methyl]-4-methylchromen-2-one.
What is the SMILES notation for 7-(4H-3,1-benzothiazin-2-yloxy)-3-[[2-fluoro-3-(methylaminosulfanylamino)phenyl]methyl]-4-methylchromen-2-one?
The canonical SMILES for 7-(4H-3,1-benzothiazin-2-yloxy)-3-[[2-fluoro-3-(methylaminosulfanylamino)phenyl]methyl]-4-methylchromen-2-one is CNSNc1cccc(Cc2c(C)c3ccc(OC4=Nc5ccccc5CS4)cc3oc2=O)c1F.
What is the InChIKey of 7-(4H-3,1-benzothiazin-2-yloxy)-3-[[2-fluoro-3-(methylaminosulfanylamino)phenyl]methyl]-4-methylchromen-2-one?
The InChIKey is KCNBIKSAEAXJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3S2/c1-15-19-11-10-18(32-26-29-21-8-4-3-6-17(21)14-34-26)13-23(19)33-25(31)20(15)12-16-7-5-9-22(24(16)27)30-35-28-2/h3-11,13,28,30H,12,14H2,1-2H3.
What are the key properties of 7-(4H-3,1-benzothiazin-2-yloxy)-3-[[2-fluoro-3-(methylaminosulfanylamino)phenyl]methyl]-4-methylchromen-2-one?
7-(4H-3,1-benzothiazin-2-yloxy)-3-[[2-fluoro-3-(methylaminosulfanylamino)phenyl]methyl]-4-methylchromen-2-one has a molecular weight of 507.61 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4H-3,1-benzothiazin-2-yloxy)-3-[[2-fluoro-3-(methylaminosulfanylamino)phenyl]methyl]-4-methylchromen-2-one is sourced from PubChem (CID 143523142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).