(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-6-(diethylamino)-3H-inden-1-one

C20H20N4OS — CID 167483103

IUPAC(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-6-(diethylamino)-3H-inden-1-one
SMILESCCN(CC)c1ccc2c(c1)C(=O)/C(=N\Nc1nc3ccccc3s1)C2
InChIInChI=1S/C20H20N4OS/c1-3-24(4-2)14-10-9-13-11-17(19(25)15(13)12-14)22-23-20-21-16-7-5-6-8-18(16)26-20/h5-10,12H,3-4,11H2,1-2H3,(H,21,23)/b22-17-
InChIKeyPBUNBZTUYHTMIW-XLNRJJMWSA-N
MW364.47 g/mol
LogP4.35
Rot. Bonds5

About (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-6-(diethylamino)-3H-inden-1-one

(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-6-(diethylamino)-3H-inden-1-one (PubChem CID 167483103) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-6-(diethylamino)-3H-inden-1-one.

Molecular Properties

Compound Name(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-6-(diethylamino)-3H-inden-1-one
PubChem CID167483103
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-6-(diethylamino)-3H-inden-1-one
SMILESCCN(CC)c1ccc2c(c1)C(=O)/C(=N\Nc1nc3ccccc3s1)C2
InChIInChI=1S/C20H20N4OS/c1-3-24(4-2)14-10-9-13-11-17(19(25)15(13)12-14)22-23-20-21-16-7-5-6-8-18(16)26-20/h5-10,12H,3-4,11H2,1-2H3,(H,21,23)/b22-17-
InChIKeyPBUNBZTUYHTMIW-XLNRJJMWSA-N
XLogP4.35
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-hydroxy-3H-inden-1-one
CID 167483037
(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-bromo-3H-inden-1-one
CID 167483085
N-(1,3-dihydroinden-2-ylideneamino)-1,3-benzothiazol-2-amine
CID 9017158
(3Z)-3-(1,3-benzothiazol-2-ylhydrazinylidene)cyclopentan-1-one
CID 6521588
3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-[2-[(2Z)-2-(3-oxo-1H-inden-2-ylidene)hydrazinyl]-1,3-benzothiazol-5-yl]-4-(trifluoromethyl)-2,3-dihydroinden-1-one
CID 167483135
N-[(4-tert-butylcyclohexylidene)amino]-1,3-benzothiazol-2-amine
CID 4219871
6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-sulfonic acid
CID 87464146
6-[(5E)-5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-2-carboxylic acid
CID 71745695
6-[5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-2-carboxylic acid
CID 78167295
N-[6-[8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-2-pyridinyl]-4-methylbenzenesulfonamide
CID 91368386
N-(cyclopentylideneamino)-1,3-benzothiazol-2-amine
CID 4309192
2-[(5E)-5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]-5-(methylamino)-1,3-thiazole-4-carboxylic acid
CID 146517921

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-6-(diethylamino)-3H-inden-1-one?
The IUPAC name of (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-6-(diethylamino)-3H-inden-1-one (CID 167483103) is (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-6-(diethylamino)-3H-inden-1-one.
What is the SMILES notation for (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-6-(diethylamino)-3H-inden-1-one?
The canonical SMILES for (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-6-(diethylamino)-3H-inden-1-one is CCN(CC)c1ccc2c(c1)C(=O)/C(=N\Nc1nc3ccccc3s1)C2.
What is the InChIKey of (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-6-(diethylamino)-3H-inden-1-one?
The InChIKey is PBUNBZTUYHTMIW-XLNRJJMWSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-3-24(4-2)14-10-9-13-11-17(19(25)15(13)12-14)22-23-20-21-16-7-5-6-8-18(16)26-20/h5-10,12H,3-4,11H2,1-2H3,(H,21,23)/b22-17-.
What are the key properties of (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-6-(diethylamino)-3H-inden-1-one?
(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-6-(diethylamino)-3H-inden-1-one has a molecular weight of 364.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-6-(diethylamino)-3H-inden-1-one is sourced from PubChem (CID 167483103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).