ethyl 5-[(E)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H22N4O3S — CID 135574186

IUPACethyl 5-[(E)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=N/NC(=S)Nc2ccccc2OC)c1C
InChIInChI=1S/C18H22N4O3S/c1-5-25-17(23)16-11(2)14(20-12(16)3)10-19-22-18(26)21-13-8-6-7-9-15(13)24-4/h6-10,20H,5H2,1-4H3,(H2,21,22,26)/b19-10+
InChIKeyVZHZNNIHKPULTF-VXLYETTFSA-N
MW374.47 g/mol
LogP3.14
Rot. Bonds6

About ethyl 5-[(E)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(E)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 135574186) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is ethyl 5-[(E)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID135574186
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Nameethyl 5-[(E)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=N/NC(=S)Nc2ccccc2OC)c1C
InChIInChI=1S/C18H22N4O3S/c1-5-25-17(23)16-11(2)14(20-12(16)3)10-19-22-18(26)21-13-8-6-7-9-15(13)24-4/h6-10,20H,5H2,1-4H3,(H2,21,22,26)/b19-10+
InChIKeyVZHZNNIHKPULTF-VXLYETTFSA-N
XLogP3.14
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.14
H-Bond Donors ≤ 53
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-O-ethyl 2-O-[2-(2-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483229
1-(2-methoxyphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 2404947
1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 3927035
ethyl 5-[(E)-[(3-chlorobenzoyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135710471
ethyl 5-[(2R)-2-(2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986611
2,3-dimethoxy-6-[(Z)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid
CID 8978898
1-(2-methoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 57398965
1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6906457
1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 6046280
1-[(E)-1H-indol-3-ylmethylideneamino]-3-(2-methoxyphenyl)thiourea
CID 135683948
ethyl 2,4-dimethyl-5-[(E)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135574163
ethyl 2,4-dimethyl-5-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135739818

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(E)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 135574186) is ethyl 5-[(E)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(E)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/C=N/NC(=S)Nc2ccccc2OC)c1C.
What is the InChIKey of ethyl 5-[(E)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is VZHZNNIHKPULTF-VXLYETTFSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-5-25-17(23)16-11(2)14(20-12(16)3)10-19-22-18(26)21-13-8-6-7-9-15(13)24-4/h6-10,20H,5H2,1-4H3,(H2,21,22,26)/b19-10+.
What are the key properties of ethyl 5-[(E)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(E)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 374.47 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135574186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).