N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide

C22H16N2O3S — CID 1090026

IUPACN-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1c(NC(=O)c2ccc3c(c2)OCO3)cccc1-c1nc2ccccc2s1
InChIInChI=1S/C22H16N2O3S/c1-13-15(22-24-17-6-2-3-8-20(17)28-22)5-4-7-16(13)23-21(25)14-9-10-18-19(11-14)27-12-26-18/h2-11H,12H2,1H3,(H,23,25)
InChIKeyVCBZVDHRGGGNJV-UHFFFAOYSA-N
MW388.45 g/mol
LogP5.25
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide

N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 1090026) has the molecular formula C22H16N2O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID1090026
Molecular FormulaC22H16N2O3S
Molecular Weight388.45 g/mol
Exact Mass388.09
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1c(NC(=O)c2ccc3c(c2)OCO3)cccc1-c1nc2ccccc2s1
InChIInChI=1S/C22H16N2O3S/c1-13-15(22-24-17-6-2-3-8-20(17)28-22)5-4-7-16(13)23-21(25)14-9-10-18-19(11-14)27-12-26-18/h2-11H,12H2,1H3,(H,23,25)
InChIKeyVCBZVDHRGGGNJV-UHFFFAOYSA-N
XLogP5.25
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide (CID 1090026) is N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide is Cc1c(NC(=O)c2ccc3c(c2)OCO3)cccc1-c1nc2ccccc2s1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is VCBZVDHRGGGNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O3S/c1-13-15(22-24-17-6-2-3-8-20(17)28-22)5-4-7-16(13)23-21(25)14-9-10-18-19(11-14)27-12-26-18/h2-11H,12H2,1H3,(H,23,25).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 388.45 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1090026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).