ethyl 3-[5-(1,3-benzothiazol-6-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoate

C24H23N3O3S — CID 67175141

IUPACethyl 3-[5-(1,3-benzothiazol-6-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ccc3ncsc3c2)n1-c1ccc(C(N)=O)cc1C
InChIInChI=1S/C24H23N3O3S/c1-3-30-23(28)11-7-18-6-10-21(16-4-8-19-22(13-16)31-14-26-19)27(18)20-9-5-17(24(25)29)12-15(20)2/h4-6,8-10,12-14H,3,7,11H2,1-2H3,(H2,25,29)
InChIKeyFVJAHNRDOVDYTQ-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.66
Rot. Bonds7

About ethyl 3-[5-(1,3-benzothiazol-6-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoate

ethyl 3-[5-(1,3-benzothiazol-6-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoate (PubChem CID 67175141) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is ethyl 3-[5-(1,3-benzothiazol-6-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(1,3-benzothiazol-6-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoate
PubChem CID67175141
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Nameethyl 3-[5-(1,3-benzothiazol-6-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ccc3ncsc3c2)n1-c1ccc(C(N)=O)cc1C
InChIInChI=1S/C24H23N3O3S/c1-3-30-23(28)11-7-18-6-10-21(16-4-8-19-22(13-16)31-14-26-19)27(18)20-9-5-17(24(25)29)12-15(20)2/h4-6,8-10,12-14H,3,7,11H2,1-2H3,(H2,25,29)
InChIKeyFVJAHNRDOVDYTQ-UHFFFAOYSA-N
XLogP4.66
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(1,3-benzothiazol-6-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoate?
The IUPAC name of ethyl 3-[5-(1,3-benzothiazol-6-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoate (CID 67175141) is ethyl 3-[5-(1,3-benzothiazol-6-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-(1,3-benzothiazol-6-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[5-(1,3-benzothiazol-6-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoate is CCOC(=O)CCc1ccc(-c2ccc3ncsc3c2)n1-c1ccc(C(N)=O)cc1C.
What is the InChIKey of ethyl 3-[5-(1,3-benzothiazol-6-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoate?
The InChIKey is FVJAHNRDOVDYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-3-30-23(28)11-7-18-6-10-21(16-4-8-19-22(13-16)31-14-26-19)27(18)20-9-5-17(24(25)29)12-15(20)2/h4-6,8-10,12-14H,3,7,11H2,1-2H3,(H2,25,29).
What are the key properties of ethyl 3-[5-(1,3-benzothiazol-6-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoate?
ethyl 3-[5-(1,3-benzothiazol-6-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoate has a molecular weight of 433.53 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(1,3-benzothiazol-6-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoate is sourced from PubChem (CID 67175141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).