6,7-dimethoxy-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)-3H-2-benzofuran-1-one

C17H18N2O4S — CID 606222

IUPAC6,7-dimethoxy-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1nc2c(s1)CCCC2
InChIInChI=1S/C17H18N2O4S/c1-21-11-8-7-9-13(14(11)22-2)16(20)23-15(9)19-17-18-10-5-3-4-6-12(10)24-17/h7-8,15H,3-6H2,1-2H3,(H,18,19)
InChIKeyZBPHSBPMVPVRPX-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.32
Rot. Bonds4

About 6,7-dimethoxy-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)-3H-2-benzofuran-1-one

6,7-dimethoxy-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)-3H-2-benzofuran-1-one (PubChem CID 606222) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 6,7-dimethoxy-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)-3H-2-benzofuran-1-one
PubChem CID606222
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name6,7-dimethoxy-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1nc2c(s1)CCCC2
InChIInChI=1S/C17H18N2O4S/c1-21-11-8-7-9-13(14(11)22-2)16(20)23-15(9)19-17-18-10-5-3-4-6-12(10)24-17/h7-8,15H,3-6H2,1-2H3,(H,18,19)
InChIKeyZBPHSBPMVPVRPX-UHFFFAOYSA-N
XLogP3.32
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)-3H-2-benzofuran-1-one?
The IUPAC name of 6,7-dimethoxy-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)-3H-2-benzofuran-1-one (CID 606222) is 6,7-dimethoxy-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)-3H-2-benzofuran-1-one.
What is the SMILES notation for 6,7-dimethoxy-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)-3H-2-benzofuran-1-one?
The canonical SMILES for 6,7-dimethoxy-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)OC2Nc1nc2c(s1)CCCC2.
What is the InChIKey of 6,7-dimethoxy-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)-3H-2-benzofuran-1-one?
The InChIKey is ZBPHSBPMVPVRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-21-11-8-7-9-13(14(11)22-2)16(20)23-15(9)19-17-18-10-5-3-4-6-12(10)24-17/h7-8,15H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 6,7-dimethoxy-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)-3H-2-benzofuran-1-one?
6,7-dimethoxy-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)-3H-2-benzofuran-1-one has a molecular weight of 346.41 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)-3H-2-benzofuran-1-one is sourced from PubChem (CID 606222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).