ethyl 5-[[(Z)-(2-chlorophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C17H18ClN3O3 — CID 5426672

IUPACethyl 5-[[(Z)-(2-chlorophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N/N=C\c2ccccc2Cl)c1C
InChIInChI=1S/C17H18ClN3O3/c1-4-24-17(23)14-10(2)15(20-11(14)3)16(22)21-19-9-12-7-5-6-8-13(12)18/h5-9,20H,4H2,1-3H3,(H,21,22)/b19-9-
InChIKeyBSQOSDQKTYDDFH-OCKHKDLRSA-N
MW347.80 g/mol
LogP3.23
Rot. Bonds5

About ethyl 5-[[(Z)-(2-chlorophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[[(Z)-(2-chlorophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 5426672) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is ethyl 5-[[(Z)-(2-chlorophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(Z)-(2-chlorophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID5426672
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Nameethyl 5-[[(Z)-(2-chlorophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N/N=C\c2ccccc2Cl)c1C
InChIInChI=1S/C17H18ClN3O3/c1-4-24-17(23)14-10(2)15(20-11(14)3)16(22)21-19-9-12-7-5-6-8-13(12)18/h5-9,20H,4H2,1-3H3,(H,21,22)/b19-9-
InChIKeyBSQOSDQKTYDDFH-OCKHKDLRSA-N
XLogP3.23
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-[[(Z)-(2-chlorophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(Z)-(2-chlorophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[(Z)-(2-chlorophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 5426672) is ethyl 5-[[(Z)-(2-chlorophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[(Z)-(2-chlorophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[(Z)-(2-chlorophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)N/N=C\c2ccccc2Cl)c1C.
What is the InChIKey of ethyl 5-[[(Z)-(2-chlorophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is BSQOSDQKTYDDFH-OCKHKDLRSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-4-24-17(23)14-10(2)15(20-11(14)3)16(22)21-19-9-12-7-5-6-8-13(12)18/h5-9,20H,4H2,1-3H3,(H,21,22)/b19-9-.
What are the key properties of ethyl 5-[[(Z)-(2-chlorophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[[(Z)-(2-chlorophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 347.80 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(Z)-(2-chlorophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 5426672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).