2-(1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one

C18H13N3OS — CID 25016377

IUPAC2-(1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one
SMILESO=c1c2c([nH]n1-c1nc3ccccc3s1)CCc1ccccc1-2
InChIInChI=1S/C18H13N3OS/c22-17-16-12-6-2-1-5-11(12)9-10-14(16)20-21(17)18-19-13-7-3-4-8-15(13)23-18/h1-8,20H,9-10H2
InChIKeyFWUWWFCKVBADDX-UHFFFAOYSA-N
MW319.39 g/mol
LogP3.54
Rot. Bonds1

About 2-(1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one

2-(1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one (PubChem CID 25016377) has the molecular formula C18H13N3OS and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one
PubChem CID25016377
Molecular FormulaC18H13N3OS
Molecular Weight319.39 g/mol
Exact Mass319.08
IUPAC Name2-(1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one
SMILESO=c1c2c([nH]n1-c1nc3ccccc3s1)CCc1ccccc1-2
InChIInChI=1S/C18H13N3OS/c22-17-16-12-6-2-1-5-11(12)9-10-14(16)20-21(17)18-19-13-7-3-4-8-15(13)23-18/h1-8,20H,9-10H2
InChIKeyFWUWWFCKVBADDX-UHFFFAOYSA-N
XLogP3.54
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one (CID 25016377) is 2-(1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one is O=c1c2c([nH]n1-c1nc3ccccc3s1)CCc1ccccc1-2.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one?
The InChIKey is FWUWWFCKVBADDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3OS/c22-17-16-12-6-2-1-5-11(12)9-10-14(16)20-21(17)18-19-13-7-3-4-8-15(13)23-18/h1-8,20H,9-10H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one?
2-(1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one has a molecular weight of 319.39 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one is sourced from PubChem (CID 25016377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).