4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-hydroxy-8-methylchromen-2-one

C19H15NO3S2 — CID 55424966

IUPAC4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CSC3=Nc4ccccc4CS3)cc(=O)oc12
InChIInChI=1S/C19H15NO3S2/c1-11-16(21)7-6-14-13(8-17(22)23-18(11)14)10-25-19-20-15-5-3-2-4-12(15)9-24-19/h2-8,21H,9-10H2,1H3
InChIKeyLNLUZSIOJKGUQN-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.97
Rot. Bonds2

About 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-hydroxy-8-methylchromen-2-one

4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-hydroxy-8-methylchromen-2-one (PubChem CID 55424966) has the molecular formula C19H15NO3S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-hydroxy-8-methylchromen-2-one.

Molecular Properties

Compound Name4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-hydroxy-8-methylchromen-2-one
PubChem CID55424966
Molecular FormulaC19H15NO3S2
Molecular Weight369.47 g/mol
Exact Mass369.05
IUPAC Name4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CSC3=Nc4ccccc4CS3)cc(=O)oc12
InChIInChI=1S/C19H15NO3S2/c1-11-16(21)7-6-14-13(8-17(22)23-18(11)14)10-25-19-20-15-5-3-2-4-12(15)9-24-19/h2-8,21H,9-10H2,1H3
InChIKeyLNLUZSIOJKGUQN-UHFFFAOYSA-N
XLogP4.97
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylchromen-2-one
CID 7613994
7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
CID 52728159
4-[[(2-bromophenyl)methyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 8515574
7-hydroxy-8-methyl-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]chromen-2-one
CID 8605334
4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 41289392
7-hydroxy-8-methyl-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 47069779
7-hydroxy-8-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7757090
4-(2,3-dihydroindol-1-ylmethyl)-7-hydroxy-8-methylchromen-2-one
CID 6215321
4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 8870748
4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 40584492
3-ethyl-2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 29434924
4-[(1-benzylimidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 18139034

Frequently Asked Questions

What is the IUPAC name of 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-hydroxy-8-methylchromen-2-one?
The IUPAC name of 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-hydroxy-8-methylchromen-2-one (CID 55424966) is 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-hydroxy-8-methylchromen-2-one.
What is the SMILES notation for 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-hydroxy-8-methylchromen-2-one?
The canonical SMILES for 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-hydroxy-8-methylchromen-2-one is Cc1c(O)ccc2c(CSC3=Nc4ccccc4CS3)cc(=O)oc12.
What is the InChIKey of 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-hydroxy-8-methylchromen-2-one?
The InChIKey is LNLUZSIOJKGUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3S2/c1-11-16(21)7-6-14-13(8-17(22)23-18(11)14)10-25-19-20-15-5-3-2-4-12(15)9-24-19/h2-8,21H,9-10H2,1H3.
What are the key properties of 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-hydroxy-8-methylchromen-2-one?
4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-hydroxy-8-methylchromen-2-one has a molecular weight of 369.47 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-hydroxy-8-methylchromen-2-one is sourced from PubChem (CID 55424966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).