3-[2-(3,5-dihydroxycyclohexa-1,3-dien-1-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one

C24H19NO4S — CID 3477163

IUPAC3-[2-(3,5-dihydroxycyclohexa-1,3-dien-1-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1C1=Nc2ccccc2SC(C2=CC(O)=CC(O)C2)C1
InChIInChI=1S/C24H19NO4S/c26-16-9-15(10-17(27)12-16)23-13-20(25-19-6-2-4-8-22(19)30-23)18-11-14-5-1-3-7-21(14)29-24(18)28/h1-9,11-12,17,23,26-27H,10,13H2
InChIKeyJZEDFDQMTPCIKU-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.91
Rot. Bonds2

About 3-[2-(3,5-dihydroxycyclohexa-1,3-dien-1-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one

3-[2-(3,5-dihydroxycyclohexa-1,3-dien-1-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one (PubChem CID 3477163) has the molecular formula C24H19NO4S and a molecular weight of 417.49 g/mol. Its IUPAC name is 3-[2-(3,5-dihydroxycyclohexa-1,3-dien-1-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-(3,5-dihydroxycyclohexa-1,3-dien-1-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one
PubChem CID3477163
Molecular FormulaC24H19NO4S
Molecular Weight417.49 g/mol
Exact Mass417.10
IUPAC Name3-[2-(3,5-dihydroxycyclohexa-1,3-dien-1-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1C1=Nc2ccccc2SC(C2=CC(O)=CC(O)C2)C1
InChIInChI=1S/C24H19NO4S/c26-16-9-15(10-17(27)12-16)23-13-20(25-19-6-2-4-8-22(19)30-23)18-11-14-5-1-3-7-21(14)29-24(18)28/h1-9,11-12,17,23,26-27H,10,13H2
InChIKeyJZEDFDQMTPCIKU-UHFFFAOYSA-N
XLogP4.91
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dihydroxycyclohexa-1,3-dien-1-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one?
The IUPAC name of 3-[2-(3,5-dihydroxycyclohexa-1,3-dien-1-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one (CID 3477163) is 3-[2-(3,5-dihydroxycyclohexa-1,3-dien-1-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-(3,5-dihydroxycyclohexa-1,3-dien-1-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-(3,5-dihydroxycyclohexa-1,3-dien-1-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one is O=c1oc2ccccc2cc1C1=Nc2ccccc2SC(C2=CC(O)=CC(O)C2)C1.
What is the InChIKey of 3-[2-(3,5-dihydroxycyclohexa-1,3-dien-1-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one?
The InChIKey is JZEDFDQMTPCIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4S/c26-16-9-15(10-17(27)12-16)23-13-20(25-19-6-2-4-8-22(19)30-23)18-11-14-5-1-3-7-21(14)29-24(18)28/h1-9,11-12,17,23,26-27H,10,13H2.
What are the key properties of 3-[2-(3,5-dihydroxycyclohexa-1,3-dien-1-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one?
3-[2-(3,5-dihydroxycyclohexa-1,3-dien-1-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one has a molecular weight of 417.49 g/mol, XLogP of 4.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dihydroxycyclohexa-1,3-dien-1-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]chromen-2-one is sourced from PubChem (CID 3477163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).