4-hydroxy-6-methyl-3-[2-(3-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one

C22H15F3N2O5S — CID 135483449

IUPAC4-hydroxy-6-methyl-3-[2-(3-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one
SMILESCc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3SC(c3cccc([N+](=O)[O-])c3)C2)c(=O)o1
InChIInChI=1S/C22H15F3N2O5S/c1-11-7-17(28)20(21(29)32-11)16-10-19(12-3-2-4-14(8-12)27(30)31)33-18-6-5-13(22(23,24)25)9-15(18)26-16/h2-9,19,28H,10H2,1H3
InChIKeyTUZVYQDYGIFYJY-UHFFFAOYSA-N
MW476.43 g/mol
LogP5.94
Rot. Bonds3

About 4-hydroxy-6-methyl-3-[2-(3-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one

4-hydroxy-6-methyl-3-[2-(3-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one (PubChem CID 135483449) has the molecular formula C22H15F3N2O5S and a molecular weight of 476.43 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[2-(3-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[2-(3-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one
PubChem CID135483449
Molecular FormulaC22H15F3N2O5S
Molecular Weight476.43 g/mol
Exact Mass476.07
IUPAC Name4-hydroxy-6-methyl-3-[2-(3-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one
SMILESCc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3SC(c3cccc([N+](=O)[O-])c3)C2)c(=O)o1
InChIInChI=1S/C22H15F3N2O5S/c1-11-7-17(28)20(21(29)32-11)16-10-19(12-3-2-4-14(8-12)27(30)31)33-18-6-5-13(22(23,24)25)9-15(18)26-16/h2-9,19,28H,10H2,1H3
InChIKeyTUZVYQDYGIFYJY-UHFFFAOYSA-N
XLogP5.94
TPSA105.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.43
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[2-(3-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[2-(3-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one (CID 135483449) is 4-hydroxy-6-methyl-3-[2-(3-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[2-(3-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[2-(3-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one is Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3SC(c3cccc([N+](=O)[O-])c3)C2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[2-(3-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one?
The InChIKey is TUZVYQDYGIFYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O5S/c1-11-7-17(28)20(21(29)32-11)16-10-19(12-3-2-4-14(8-12)27(30)31)33-18-6-5-13(22(23,24)25)9-15(18)26-16/h2-9,19,28H,10H2,1H3.
What are the key properties of 4-hydroxy-6-methyl-3-[2-(3-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one?
4-hydroxy-6-methyl-3-[2-(3-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one has a molecular weight of 476.43 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[2-(3-nitrophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one is sourced from PubChem (CID 135483449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).