2-methoxyethyl 2,4-dimethyl-5-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate

C19H21N3O4S — CID 46471936

IUPAC2-methoxyethyl 2,4-dimethyl-5-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3nc(C)sc3c2)c1C
InChIInChI=1S/C19H21N3O4S/c1-10-16(19(24)26-8-7-25-4)11(2)20-17(10)18(23)22-13-5-6-14-15(9-13)27-12(3)21-14/h5-6,9,20H,7-8H2,1-4H3,(H,22,23)
InChIKeyTYUCTQMCMWUYJS-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.61
Rot. Bonds6

About 2-methoxyethyl 2,4-dimethyl-5-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate

2-methoxyethyl 2,4-dimethyl-5-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 46471936) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-methoxyethyl 2,4-dimethyl-5-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2,4-dimethyl-5-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID46471936
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name2-methoxyethyl 2,4-dimethyl-5-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3nc(C)sc3c2)c1C
InChIInChI=1S/C19H21N3O4S/c1-10-16(19(24)26-8-7-25-4)11(2)20-17(10)18(23)22-13-5-6-14-15(9-13)27-12(3)21-14/h5-6,9,20H,7-8H2,1-4H3,(H,22,23)
InChIKeyTYUCTQMCMWUYJS-UHFFFAOYSA-N
XLogP3.61
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2,4-dimethyl-5-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2,4-dimethyl-5-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate (CID 46471936) is 2-methoxyethyl 2,4-dimethyl-5-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2,4-dimethyl-5-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2,4-dimethyl-5-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3nc(C)sc3c2)c1C.
What is the InChIKey of 2-methoxyethyl 2,4-dimethyl-5-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is TYUCTQMCMWUYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-10-16(19(24)26-8-7-25-4)11(2)20-17(10)18(23)22-13-5-6-14-15(9-13)27-12(3)21-14/h5-6,9,20H,7-8H2,1-4H3,(H,22,23).
What are the key properties of 2-methoxyethyl 2,4-dimethyl-5-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate?
2-methoxyethyl 2,4-dimethyl-5-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2,4-dimethyl-5-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46471936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).