S-[(E)-(2-hydroxyphenyl)methylideneamino] 4-methoxybenzenecarbothioate

C15H13NO3S — CID 137288081

IUPACS-[(E)-(2-hydroxyphenyl)methylideneamino] 4-methoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)S/N=C/c2ccccc2O)cc1
InChIInChI=1S/C15H13NO3S/c1-19-13-8-6-11(7-9-13)15(18)20-16-10-12-4-2-3-5-14(12)17/h2-10,17H,1H3/b16-10+
InChIKeyAWIUKFOOZCKJCF-MHWRWJLKSA-N
MW287.34 g/mol
LogP3.31
Rot. Bonds4

About S-[(E)-(2-hydroxyphenyl)methylideneamino] 4-methoxybenzenecarbothioate

S-[(E)-(2-hydroxyphenyl)methylideneamino] 4-methoxybenzenecarbothioate (PubChem CID 137288081) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is S-[(E)-(2-hydroxyphenyl)methylideneamino] 4-methoxybenzenecarbothioate.

Molecular Properties

Compound NameS-[(E)-(2-hydroxyphenyl)methylideneamino] 4-methoxybenzenecarbothioate
PubChem CID137288081
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC NameS-[(E)-(2-hydroxyphenyl)methylideneamino] 4-methoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)S/N=C/c2ccccc2O)cc1
InChIInChI=1S/C15H13NO3S/c1-19-13-8-6-11(7-9-13)15(18)20-16-10-12-4-2-3-5-14(12)17/h2-10,17H,1H3/b16-10+
InChIKeyAWIUKFOOZCKJCF-MHWRWJLKSA-N
XLogP3.31
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 584655
N-[3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 135715603
2-[[(4-methoxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 3949149
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135782070
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[(4-methoxybenzoyl)amino]benzamide
CID 135479229
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
CID 135716269
2-[1-(4-methoxyphenyl)ethyliminomethyl]phenol
CID 135629555
2-hydroxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 137156038
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
acetic acid;4-[1-(4-methoxyphenyl)-2,2-diphenylethenyl]phenol
CID 71403634
S-phenacyl 4-methoxybenzenecarbothioate
CID 135051267
S-iodo 4-methoxybenzenecarbothioate
CID 12887177

Frequently Asked Questions

What is the IUPAC name of S-[(E)-(2-hydroxyphenyl)methylideneamino] 4-methoxybenzenecarbothioate?
The IUPAC name of S-[(E)-(2-hydroxyphenyl)methylideneamino] 4-methoxybenzenecarbothioate (CID 137288081) is S-[(E)-(2-hydroxyphenyl)methylideneamino] 4-methoxybenzenecarbothioate.
What is the SMILES notation for S-[(E)-(2-hydroxyphenyl)methylideneamino] 4-methoxybenzenecarbothioate?
The canonical SMILES for S-[(E)-(2-hydroxyphenyl)methylideneamino] 4-methoxybenzenecarbothioate is COc1ccc(C(=O)S/N=C/c2ccccc2O)cc1.
What is the InChIKey of S-[(E)-(2-hydroxyphenyl)methylideneamino] 4-methoxybenzenecarbothioate?
The InChIKey is AWIUKFOOZCKJCF-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-19-13-8-6-11(7-9-13)15(18)20-16-10-12-4-2-3-5-14(12)17/h2-10,17H,1H3/b16-10+.
What are the key properties of S-[(E)-(2-hydroxyphenyl)methylideneamino] 4-methoxybenzenecarbothioate?
S-[(E)-(2-hydroxyphenyl)methylideneamino] 4-methoxybenzenecarbothioate has a molecular weight of 287.34 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-(2-hydroxyphenyl)methylideneamino] 4-methoxybenzenecarbothioate is sourced from PubChem (CID 137288081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).