ethyl 2-methyl-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate

C25H25N3O3S — CID 4520917

IUPACethyl 2-methyl-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2nc3c(C)cccc3s2)c1C
InChIInChI=1S/C25H25N3O3S/c1-4-31-24(30)19-15-20(18-10-6-5-7-11-18)28(17(19)3)14-13-22(29)26-25-27-23-16(2)9-8-12-21(23)32-25/h5-12,15H,4,13-14H2,1-3H3,(H,26,27,29)
InChIKeyPLOGGYYYHABPQC-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.59
Rot. Bonds7

About ethyl 2-methyl-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate

ethyl 2-methyl-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate (PubChem CID 4520917) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is ethyl 2-methyl-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate
PubChem CID4520917
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Nameethyl 2-methyl-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2nc3c(C)cccc3s2)c1C
InChIInChI=1S/C25H25N3O3S/c1-4-31-24(30)19-15-20(18-10-6-5-7-11-18)28(17(19)3)14-13-22(29)26-25-27-23-16(2)9-8-12-21(23)32-25/h5-12,15H,4,13-14H2,1-3H3,(H,26,27,29)
InChIKeyPLOGGYYYHABPQC-UHFFFAOYSA-N
XLogP5.59
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate (CID 4520917) is ethyl 2-methyl-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2nc3c(C)cccc3s2)c1C.
What is the InChIKey of ethyl 2-methyl-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate?
The InChIKey is PLOGGYYYHABPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-4-31-24(30)19-15-20(18-10-6-5-7-11-18)28(17(19)3)14-13-22(29)26-25-27-23-16(2)9-8-12-21(23)32-25/h5-12,15H,4,13-14H2,1-3H3,(H,26,27,29).
What are the key properties of ethyl 2-methyl-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate?
ethyl 2-methyl-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 4520917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).