6-methoxy-1,1-dioxo-2-[(2-oxothiochromen-4-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one

C21H19NO6S2 — CID 10599457

IUPAC6-methoxy-1,1-dioxo-2-[(2-oxothiochromen-4-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one
SMILESCOc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)sc3ccccc13)C2=O
InChIInChI=1S/C21H19NO6S2/c1-12(2)15-8-13(27-3)9-18-20(15)21(24)22(30(18,25)26)11-28-16-10-19(23)29-17-7-5-4-6-14(16)17/h4-10,12H,11H2,1-3H3
InChIKeyAFSLAEMRLQDHMP-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.57
Rot. Bonds5

About 6-methoxy-1,1-dioxo-2-[(2-oxothiochromen-4-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one

6-methoxy-1,1-dioxo-2-[(2-oxothiochromen-4-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one (PubChem CID 10599457) has the molecular formula C21H19NO6S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is 6-methoxy-1,1-dioxo-2-[(2-oxothiochromen-4-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-methoxy-1,1-dioxo-2-[(2-oxothiochromen-4-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one
PubChem CID10599457
Molecular FormulaC21H19NO6S2
Molecular Weight445.52 g/mol
Exact Mass445.07
IUPAC Name6-methoxy-1,1-dioxo-2-[(2-oxothiochromen-4-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one
SMILESCOc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)sc3ccccc13)C2=O
InChIInChI=1S/C21H19NO6S2/c1-12(2)15-8-13(27-3)9-18-20(15)21(24)22(30(18,25)26)11-28-16-10-19(23)29-17-7-5-4-6-14(16)17/h4-10,12H,11H2,1-3H3
InChIKeyAFSLAEMRLQDHMP-UHFFFAOYSA-N
XLogP3.57
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1,1-dioxo-2-[(2-oxothiochromen-4-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one?
The IUPAC name of 6-methoxy-1,1-dioxo-2-[(2-oxothiochromen-4-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one (CID 10599457) is 6-methoxy-1,1-dioxo-2-[(2-oxothiochromen-4-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-methoxy-1,1-dioxo-2-[(2-oxothiochromen-4-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one?
The canonical SMILES for 6-methoxy-1,1-dioxo-2-[(2-oxothiochromen-4-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one is COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)sc3ccccc13)C2=O.
What is the InChIKey of 6-methoxy-1,1-dioxo-2-[(2-oxothiochromen-4-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one?
The InChIKey is AFSLAEMRLQDHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S2/c1-12(2)15-8-13(27-3)9-18-20(15)21(24)22(30(18,25)26)11-28-16-10-19(23)29-17-7-5-4-6-14(16)17/h4-10,12H,11H2,1-3H3.
What are the key properties of 6-methoxy-1,1-dioxo-2-[(2-oxothiochromen-4-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one?
6-methoxy-1,1-dioxo-2-[(2-oxothiochromen-4-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one has a molecular weight of 445.52 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1,1-dioxo-2-[(2-oxothiochromen-4-yl)oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one is sourced from PubChem (CID 10599457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).