1-[6-[2-(methyldiazenyl)-1,3-benzothiazole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]ethanone

C21H17N5O2S — CID 159555973

IUPAC1-[6-[2-(methyldiazenyl)-1,3-benzothiazole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]ethanone
SMILESC/N=N/c1nc2ccc(C(=O)N3CCc4c3ccc3[nH]c(C(C)=O)cc43)cc2s1
InChIInChI=1S/C21H17N5O2S/c1-11(27)17-10-14-13-7-8-26(18(13)6-5-15(14)23-17)20(28)12-3-4-16-19(9-12)29-21(24-16)25-22-2/h3-6,9-10,23H,7-8H2,1-2H3/b25-22+
InChIKeyKSCKALKVLRUBRF-YYDJUVGSSA-N
MW403.47 g/mol
LogP4.90
Rot. Bonds3

About 1-[6-[2-(methyldiazenyl)-1,3-benzothiazole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]ethanone

1-[6-[2-(methyldiazenyl)-1,3-benzothiazole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]ethanone (PubChem CID 159555973) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is 1-[6-[2-(methyldiazenyl)-1,3-benzothiazole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-[2-(methyldiazenyl)-1,3-benzothiazole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]ethanone
PubChem CID159555973
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC Name1-[6-[2-(methyldiazenyl)-1,3-benzothiazole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]ethanone
SMILESC/N=N/c1nc2ccc(C(=O)N3CCc4c3ccc3[nH]c(C(C)=O)cc43)cc2s1
InChIInChI=1S/C21H17N5O2S/c1-11(27)17-10-14-13-7-8-26(18(13)6-5-15(14)23-17)20(28)12-3-4-16-19(9-12)29-21(24-16)25-22-2/h3-6,9-10,23H,7-8H2,1-2H3/b25-22+
InChIKeyKSCKALKVLRUBRF-YYDJUVGSSA-N
XLogP4.90
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(methyldiazenyl)-1,3-benzothiazole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]ethanone?
The IUPAC name of 1-[6-[2-(methyldiazenyl)-1,3-benzothiazole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]ethanone (CID 159555973) is 1-[6-[2-(methyldiazenyl)-1,3-benzothiazole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]ethanone.
What is the SMILES notation for 1-[6-[2-(methyldiazenyl)-1,3-benzothiazole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]ethanone?
The canonical SMILES for 1-[6-[2-(methyldiazenyl)-1,3-benzothiazole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]ethanone is C/N=N/c1nc2ccc(C(=O)N3CCc4c3ccc3[nH]c(C(C)=O)cc43)cc2s1.
What is the InChIKey of 1-[6-[2-(methyldiazenyl)-1,3-benzothiazole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]ethanone?
The InChIKey is KSCKALKVLRUBRF-YYDJUVGSSA-N. The full InChI is InChI=1S/C21H17N5O2S/c1-11(27)17-10-14-13-7-8-26(18(13)6-5-15(14)23-17)20(28)12-3-4-16-19(9-12)29-21(24-16)25-22-2/h3-6,9-10,23H,7-8H2,1-2H3/b25-22+.
What are the key properties of 1-[6-[2-(methyldiazenyl)-1,3-benzothiazole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]ethanone?
1-[6-[2-(methyldiazenyl)-1,3-benzothiazole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]ethanone has a molecular weight of 403.47 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(methyldiazenyl)-1,3-benzothiazole-6-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]ethanone is sourced from PubChem (CID 159555973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).