ethyl 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate

C23H20ClN3O3S — CID 4121125

IUPACethyl 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2nc3ccc(Cl)cc3s2)c1C
InChIInChI=1S/C23H20ClN3O3S/c1-3-30-22(29)17-12-19(15-7-5-4-6-8-15)27(14(17)2)13-21(28)26-23-25-18-10-9-16(24)11-20(18)31-23/h4-12H,3,13H2,1-2H3,(H,25,26,28)
InChIKeyNWMUONZLNQUOHZ-UHFFFAOYSA-N
MW453.95 g/mol
LogP5.54
Rot. Bonds6

About ethyl 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate

ethyl 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 4121125) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is ethyl 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID4121125
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC Nameethyl 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2nc3ccc(Cl)cc3s2)c1C
InChIInChI=1S/C23H20ClN3O3S/c1-3-30-22(29)17-12-19(15-7-5-4-6-8-15)27(14(17)2)13-21(28)26-23-25-18-10-9-16(24)11-20(18)31-23/h4-12H,3,13H2,1-2H3,(H,25,26,28)
InChIKeyNWMUONZLNQUOHZ-UHFFFAOYSA-N
XLogP5.54
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.95
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate (CID 4121125) is ethyl 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2nc3ccc(Cl)cc3s2)c1C.
What is the InChIKey of ethyl 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is NWMUONZLNQUOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-3-30-22(29)17-12-19(15-7-5-4-6-8-15)27(14(17)2)13-21(28)26-23-25-18-10-9-16(24)11-20(18)31-23/h4-12H,3,13H2,1-2H3,(H,25,26,28).
What are the key properties of ethyl 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 453.95 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 4121125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).