2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one

C19H15N3OS — CID 25016628

IUPAC2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one
SMILESCc1ccc2nc(-n3[nH]c4c(c3=O)-c3ccccc3CC4)sc2c1
InChIInChI=1S/C19H15N3OS/c1-11-6-8-14-16(10-11)24-19(20-14)22-18(23)17-13-5-3-2-4-12(13)7-9-15(17)21-22/h2-6,8,10,21H,7,9H2,1H3
InChIKeyGOEKKECLGAUDET-UHFFFAOYSA-N
MW333.42 g/mol
LogP3.85
Rot. Bonds1

About 2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one

2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one (PubChem CID 25016628) has the molecular formula C19H15N3OS and a molecular weight of 333.42 g/mol. Its IUPAC name is 2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one.

Molecular Properties

Compound Name2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one
PubChem CID25016628
Molecular FormulaC19H15N3OS
Molecular Weight333.42 g/mol
Exact Mass333.09
IUPAC Name2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one
SMILESCc1ccc2nc(-n3[nH]c4c(c3=O)-c3ccccc3CC4)sc2c1
InChIInChI=1S/C19H15N3OS/c1-11-6-8-14-16(10-11)24-19(20-14)22-18(23)17-13-5-3-2-4-12(13)7-9-15(17)21-22/h2-6,8,10,21H,7,9H2,1H3
InChIKeyGOEKKECLGAUDET-UHFFFAOYSA-N
XLogP3.85
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one?
The IUPAC name of 2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one (CID 25016628) is 2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one.
What is the SMILES notation for 2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one?
The canonical SMILES for 2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one is Cc1ccc2nc(-n3[nH]c4c(c3=O)-c3ccccc3CC4)sc2c1.
What is the InChIKey of 2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one?
The InChIKey is GOEKKECLGAUDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS/c1-11-6-8-14-16(10-11)24-19(20-14)22-18(23)17-13-5-3-2-4-12(13)7-9-15(17)21-22/h2-6,8,10,21H,7,9H2,1H3.
What are the key properties of 2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one?
2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one has a molecular weight of 333.42 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one is sourced from PubChem (CID 25016628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).