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

C21H16N2O5S — CID 135406024

IUPAC4-hydroxy-6-methyl-3-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one
SMILESCc1cc(O)c(C2=Nc3ccccc3SC(c3ccc([N+](=O)[O-])cc3)C2)c(=O)o1
InChIInChI=1S/C21H16N2O5S/c1-12-10-17(24)20(21(25)28-12)16-11-19(13-6-8-14(9-7-13)23(26)27)29-18-5-3-2-4-15(18)22-16/h2-10,19,24H,11H2,1H3
InChIKeyATODHDPKLIVRHF-UHFFFAOYSA-N
MW408.44 g/mol
LogP4.92
Rot. Bonds3

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

4-hydroxy-6-methyl-3-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one (PubChem CID 135406024) has the molecular formula C21H16N2O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one
PubChem CID135406024
Molecular FormulaC21H16N2O5S
Molecular Weight408.44 g/mol
Exact Mass408.08
IUPAC Name4-hydroxy-6-methyl-3-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one
SMILESCc1cc(O)c(C2=Nc3ccccc3SC(c3ccc([N+](=O)[O-])cc3)C2)c(=O)o1
InChIInChI=1S/C21H16N2O5S/c1-12-10-17(24)20(21(25)28-12)16-11-19(13-6-8-14(9-7-13)23(26)27)29-18-5-3-2-4-15(18)22-16/h2-10,19,24H,11H2,1H3
InChIKeyATODHDPKLIVRHF-UHFFFAOYSA-N
XLogP4.92
TPSA105.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 54.92
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-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one (CID 135406024) is 4-hydroxy-6-methyl-3-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one is Cc1cc(O)c(C2=Nc3ccccc3SC(c3ccc([N+](=O)[O-])cc3)C2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one?
The InChIKey is ATODHDPKLIVRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5S/c1-12-10-17(24)20(21(25)28-12)16-11-19(13-6-8-14(9-7-13)23(26)27)29-18-5-3-2-4-15(18)22-16/h2-10,19,24H,11H2,1H3.
What are the key properties of 4-hydroxy-6-methyl-3-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one?
4-hydroxy-6-methyl-3-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one has a molecular weight of 408.44 g/mol, XLogP of 4.92, 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-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one is sourced from PubChem (CID 135406024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).