2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzenethiol

C21H22N2OS — CID 126193394

IUPAC2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzenethiol
SMILESCCOc1ccc(-n2c(C)cc(/C=N/c3ccccc3S)c2C)cc1
InChIInChI=1S/C21H22N2OS/c1-4-24-19-11-9-18(10-12-19)23-15(2)13-17(16(23)3)14-22-20-7-5-6-8-21(20)25/h5-14,25H,4H2,1-3H3/b22-14+
InChIKeyMSUSFDAQITWXLC-HYARGMPZSA-N
MW350.49 g/mol
LogP5.53
Rot. Bonds5

About 2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzenethiol

2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzenethiol (PubChem CID 126193394) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzenethiol.

Molecular Properties

Compound Name2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzenethiol
PubChem CID126193394
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzenethiol
SMILESCCOc1ccc(-n2c(C)cc(/C=N/c3ccccc3S)c2C)cc1
InChIInChI=1S/C21H22N2OS/c1-4-24-19-11-9-18(10-12-19)23-15(2)13-17(16(23)3)14-22-20-7-5-6-8-21(20)25/h5-14,25H,4H2,1-3H3/b22-14+
InChIKeyMSUSFDAQITWXLC-HYARGMPZSA-N
XLogP5.53
TPSA26.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.49
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzoic acid
CID 126192654
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-2-nitrophenyl)methanimine
CID 126193815
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-pyridin-3-ylmethanimine
CID 126194521
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine
CID 126192901
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(6-methoxy-3-pyridinyl)methanimine
CID 126193368
N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245887
4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
1-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-methylphenyl)methanimine
CID 3108862
methyl 2-chloro-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 126192881
N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 94833446
2-(2-chlorophenoxy)-N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126002531
5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126192956

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzenethiol?
The IUPAC name of 2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzenethiol (CID 126193394) is 2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzenethiol.
What is the SMILES notation for 2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzenethiol?
The canonical SMILES for 2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzenethiol is CCOc1ccc(-n2c(C)cc(/C=N/c3ccccc3S)c2C)cc1.
What is the InChIKey of 2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzenethiol?
The InChIKey is MSUSFDAQITWXLC-HYARGMPZSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-4-24-19-11-9-18(10-12-19)23-15(2)13-17(16(23)3)14-22-20-7-5-6-8-21(20)25/h5-14,25H,4H2,1-3H3/b22-14+.
What are the key properties of 2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzenethiol?
2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzenethiol has a molecular weight of 350.49 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzenethiol is sourced from PubChem (CID 126193394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).