[1-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate

C26H20ClN3O3S — CID 6270667

IUPAC[1-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N\NC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C26H20ClN3O3S/c1-32-21-12-9-18(10-13-21)25(31)33-24-14-11-17-5-2-3-8-22(17)23(24)16-28-30-26(34)29-20-7-4-6-19(27)15-20/h2-16H,1H3,(H2,29,30,34)/b28-16-
InChIKeyBBSYJYKEVYOPAR-NTFVMDSBSA-N
MW489.98 g/mol
LogP6.04
Rot. Bonds6

About [1-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate

[1-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate (PubChem CID 6270667) has the molecular formula C26H20ClN3O3S and a molecular weight of 489.98 g/mol. Its IUPAC name is [1-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[1-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
PubChem CID6270667
Molecular FormulaC26H20ClN3O3S
Molecular Weight489.98 g/mol
Exact Mass489.09
IUPAC Name[1-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N\NC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C26H20ClN3O3S/c1-32-21-12-9-18(10-13-21)25(31)33-24-14-11-17-5-2-3-8-22(17)23(24)16-28-30-26(34)29-20-7-4-6-19(27)15-20/h2-16H,1H3,(H2,29,30,34)/b28-16-
InChIKeyBBSYJYKEVYOPAR-NTFVMDSBSA-N
XLogP6.04
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.98
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[1-[(phenylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 4585414
[1-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6274028
[1-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 5113976
[1-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3493136
[1-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6026952
[1-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6186341
[1-[(Z)-[(3-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 6091808
[1-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 3684218
[1-[[(3-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3714949
[1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3871773
[1-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3557249
1-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 693364

Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate?
The IUPAC name of [1-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate (CID 6270667) is [1-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate.
What is the SMILES notation for [1-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate?
The canonical SMILES for [1-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N\NC(=S)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of [1-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate?
The InChIKey is BBSYJYKEVYOPAR-NTFVMDSBSA-N. The full InChI is InChI=1S/C26H20ClN3O3S/c1-32-21-12-9-18(10-13-21)25(31)33-24-14-11-17-5-2-3-8-22(17)23(24)16-28-30-26(34)29-20-7-4-6-19(27)15-20/h2-16H,1H3,(H2,29,30,34)/b28-16-.
What are the key properties of [1-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate?
[1-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate has a molecular weight of 489.98 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate is sourced from PubChem (CID 6270667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).