N-(1,3-benzothiazol-2-yl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

C19H13N3O3S — CID 54694124

IUPACN-(1,3-benzothiazol-2-yl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1c(O)c2cccc3c2n(c1=O)CC3
InChIInChI=1S/C19H13N3O3S/c23-16-11-5-3-4-10-8-9-22(15(10)11)18(25)14(16)17(24)21-19-20-12-6-1-2-7-13(12)26-19/h1-7,23H,8-9H2,(H,20,21,24)
InChIKeyJPWKMZIPYZARMC-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.13
Rot. Bonds2

About N-(1,3-benzothiazol-2-yl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

N-(1,3-benzothiazol-2-yl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide (PubChem CID 54694124) has the molecular formula C19H13N3O3S and a molecular weight of 363.40 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
PubChem CID54694124
Molecular FormulaC19H13N3O3S
Molecular Weight363.40 g/mol
Exact Mass363.07
IUPAC NameN-(1,3-benzothiazol-2-yl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1c(O)c2cccc3c2n(c1=O)CC3
InChIInChI=1S/C19H13N3O3S/c23-16-11-5-3-4-10-8-9-22(15(10)11)18(25)14(16)17(24)21-19-20-12-6-1-2-7-13(12)26-19/h1-7,23H,8-9H2,(H,20,21,24)
InChIKeyJPWKMZIPYZARMC-UHFFFAOYSA-N
XLogP3.13
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzothiazol-2-yl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide (CID 54694124) is N-(1,3-benzothiazol-2-yl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide is O=C(Nc1nc2ccccc2s1)c1c(O)c2cccc3c2n(c1=O)CC3.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide?
The InChIKey is JPWKMZIPYZARMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O3S/c23-16-11-5-3-4-10-8-9-22(15(10)11)18(25)14(16)17(24)21-19-20-12-6-1-2-7-13(12)26-19/h1-7,23H,8-9H2,(H,20,21,24).
What are the key properties of N-(1,3-benzothiazol-2-yl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide?
N-(1,3-benzothiazol-2-yl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide has a molecular weight of 363.40 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide is sourced from PubChem (CID 54694124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).