2-[(7-methyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

C18H13NO5S — CID 4574898

IUPAC2-[(7-methyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1ccc2c(CN3C(=O)c4ccccc4S3(=O)=O)cc(=O)oc2c1
InChIInChI=1S/C18H13NO5S/c1-11-6-7-13-12(9-17(20)24-15(13)8-11)10-19-18(21)14-4-2-3-5-16(14)25(19,22)23/h2-9H,10H2,1H3
InChIKeyPXNRXCYDOJJDMK-UHFFFAOYSA-N
MW355.37 g/mol
LogP2.45
Rot. Bonds2

About 2-[(7-methyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[(7-methyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 4574898) has the molecular formula C18H13NO5S and a molecular weight of 355.37 g/mol. Its IUPAC name is 2-[(7-methyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(7-methyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID4574898
Molecular FormulaC18H13NO5S
Molecular Weight355.37 g/mol
Exact Mass355.05
IUPAC Name2-[(7-methyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1ccc2c(CN3C(=O)c4ccccc4S3(=O)=O)cc(=O)oc2c1
InChIInChI=1S/C18H13NO5S/c1-11-6-7-13-12(9-17(20)24-15(13)8-11)10-19-18(21)14-4-2-3-5-16(14)25(19,22)23/h2-9H,10H2,1H3
InChIKeyPXNRXCYDOJJDMK-UHFFFAOYSA-N
XLogP2.45
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(7-methyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 4574898) is 2-[(7-methyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(7-methyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(7-methyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is Cc1ccc2c(CN3C(=O)c4ccccc4S3(=O)=O)cc(=O)oc2c1.
What is the InChIKey of 2-[(7-methyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is PXNRXCYDOJJDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO5S/c1-11-6-7-13-12(9-17(20)24-15(13)8-11)10-19-18(21)14-4-2-3-5-16(14)25(19,22)23/h2-9H,10H2,1H3.
What are the key properties of 2-[(7-methyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(7-methyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 355.37 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 4574898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).