[3-[[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-2-methylhydrazinyl]methyl]-4-methoxyphenyl] 4-formylcyclohexane-1-carboxylate

C24H29N3O4S — CID 166998020

IUPAC[3-[[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-2-methylhydrazinyl]methyl]-4-methoxyphenyl] 4-formylcyclohexane-1-carboxylate
SMILESCOc1ccc(OC(=O)C2CCC(C=O)CC2)cc1CNN(C)C1Nc2ccccc2S1
InChIInChI=1S/C24H29N3O4S/c1-27(24-26-20-5-3-4-6-22(20)32-24)25-14-18-13-19(11-12-21(18)30-2)31-23(29)17-9-7-16(15-28)8-10-17/h3-6,11-13,15-17,24-26H,7-10,14H2,1-2H3
InChIKeySVMLZISYQIKZJA-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.04
Rot. Bonds8

About [3-[[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-2-methylhydrazinyl]methyl]-4-methoxyphenyl] 4-formylcyclohexane-1-carboxylate

[3-[[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-2-methylhydrazinyl]methyl]-4-methoxyphenyl] 4-formylcyclohexane-1-carboxylate (PubChem CID 166998020) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is [3-[[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-2-methylhydrazinyl]methyl]-4-methoxyphenyl] 4-formylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[3-[[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-2-methylhydrazinyl]methyl]-4-methoxyphenyl] 4-formylcyclohexane-1-carboxylate
PubChem CID166998020
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name[3-[[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-2-methylhydrazinyl]methyl]-4-methoxyphenyl] 4-formylcyclohexane-1-carboxylate
SMILESCOc1ccc(OC(=O)C2CCC(C=O)CC2)cc1CNN(C)C1Nc2ccccc2S1
InChIInChI=1S/C24H29N3O4S/c1-27(24-26-20-5-3-4-6-22(20)32-24)25-14-18-13-19(11-12-21(18)30-2)31-23(29)17-9-7-16(15-28)8-10-17/h3-6,11-13,15-17,24-26H,7-10,14H2,1-2H3
InChIKeySVMLZISYQIKZJA-UHFFFAOYSA-N
XLogP4.04
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3H-1,2,3-benzodithiazole;4-O-[4-(4-formylcyclohexanecarbonyl)oxy-3-methanimidoylphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate;(4-methoxyphenyl) prop-2-enoate
CID 145093780
(4-ethylphenyl) 4-formylcyclohexane-1-carboxylate
CID 163436985
N-[(2,5-dimethoxyphenyl)methyl]-1-(3-oxo-4H-1,4-benzothiazine-2-carbonyl)piperidine-4-carboxamide
CID 46390704
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexane-1-carboxylate
CID 129146230
N-cyclopropyl-2-[(2,5-dimethoxyphenyl)methylamino]acetamide
CID 43401917
[4-(4-formylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 174302537
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
[4-[dimethylamino(methylamino)methyl]phenyl] cyclohexanecarboxylate
CID 143762722
[(1R)-cyclohept-3-en-1-yl] 4-(cyclohexanecarbonyloxy)-2-[(E)-[2,3-dihydro-1,3-benzothiazol-2-yl(7-methylnonyl)hydrazinylidene]methyl]benzoate
CID 146341327
[4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate
CID 849296
naphthalen-2-yl cyclopropanecarboxylate
CID 532295
N-cycloheptyl-2-(2,5-dimethoxyphenyl)acetamide
CID 7580886

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-2-methylhydrazinyl]methyl]-4-methoxyphenyl] 4-formylcyclohexane-1-carboxylate?
The IUPAC name of [3-[[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-2-methylhydrazinyl]methyl]-4-methoxyphenyl] 4-formylcyclohexane-1-carboxylate (CID 166998020) is [3-[[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-2-methylhydrazinyl]methyl]-4-methoxyphenyl] 4-formylcyclohexane-1-carboxylate.
What is the SMILES notation for [3-[[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-2-methylhydrazinyl]methyl]-4-methoxyphenyl] 4-formylcyclohexane-1-carboxylate?
The canonical SMILES for [3-[[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-2-methylhydrazinyl]methyl]-4-methoxyphenyl] 4-formylcyclohexane-1-carboxylate is COc1ccc(OC(=O)C2CCC(C=O)CC2)cc1CNN(C)C1Nc2ccccc2S1.
What is the InChIKey of [3-[[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-2-methylhydrazinyl]methyl]-4-methoxyphenyl] 4-formylcyclohexane-1-carboxylate?
The InChIKey is SVMLZISYQIKZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-27(24-26-20-5-3-4-6-22(20)32-24)25-14-18-13-19(11-12-21(18)30-2)31-23(29)17-9-7-16(15-28)8-10-17/h3-6,11-13,15-17,24-26H,7-10,14H2,1-2H3.
What are the key properties of [3-[[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-2-methylhydrazinyl]methyl]-4-methoxyphenyl] 4-formylcyclohexane-1-carboxylate?
[3-[[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-2-methylhydrazinyl]methyl]-4-methoxyphenyl] 4-formylcyclohexane-1-carboxylate has a molecular weight of 455.58 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-2-methylhydrazinyl]methyl]-4-methoxyphenyl] 4-formylcyclohexane-1-carboxylate is sourced from PubChem (CID 166998020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).