N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C19H14N2O4S3 — CID 45267972

IUPACN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H14N2O4S3/c22-28(23,12-5-6-15-16(11-12)25-9-8-24-15)21-19-13(7-10-26-19)18-20-14-3-1-2-4-17(14)27-18/h1-7,10-11,21H,8-9H2
InChIKeyBUSOGXNYRDOKLZ-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.60
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 45267972) has the molecular formula C19H14N2O4S3 and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID45267972
Molecular FormulaC19H14N2O4S3
Molecular Weight430.53 g/mol
Exact Mass430.01
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H14N2O4S3/c22-28(23,12-5-6-15-16(11-12)25-9-8-24-15)21-19-13(7-10-26-19)18-20-14-3-1-2-4-17(14)27-18/h1-7,10-11,21H,8-9H2
InChIKeyBUSOGXNYRDOKLZ-UHFFFAOYSA-N
XLogP4.60
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 45267972) is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is BUSOGXNYRDOKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4S3/c22-28(23,12-5-6-15-16(11-12)25-9-8-24-15)21-19-13(7-10-26-19)18-20-14-3-1-2-4-17(14)27-18/h1-7,10-11,21H,8-9H2.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 430.53 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 45267972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).