[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C25H23ClN2O4S — CID 2578590

IUPAC[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c(C)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C25H23ClN2O4S/c1-15-11-20(16(2)28(15)10-9-17-3-6-19(26)7-4-17)22(29)13-32-25(31)18-5-8-23-21(12-18)27-24(30)14-33-23/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,27,30)
InChIKeySZAUCGUJCOWOKU-UHFFFAOYSA-N
MW482.99 g/mol
LogP5.08
Rot. Bonds7

About [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 2578590) has the molecular formula C25H23ClN2O4S and a molecular weight of 482.99 g/mol. Its IUPAC name is [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID2578590
Molecular FormulaC25H23ClN2O4S
Molecular Weight482.99 g/mol
Exact Mass482.11
IUPAC Name[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c(C)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C25H23ClN2O4S/c1-15-11-20(16(2)28(15)10-9-17-3-6-19(26)7-4-17)22(29)13-32-25(31)18-5-8-23-21(12-18)27-24(30)14-33-23/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,27,30)
InChIKeySZAUCGUJCOWOKU-UHFFFAOYSA-N
XLogP5.08
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.99
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 2578590) is [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is Cc1cc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c(C)n1CCc1ccc(Cl)cc1.
What is the InChIKey of [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is SZAUCGUJCOWOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4S/c1-15-11-20(16(2)28(15)10-9-17-3-6-19(26)7-4-17)22(29)13-32-25(31)18-5-8-23-21(12-18)27-24(30)14-33-23/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,27,30).
What are the key properties of [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 482.99 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 2578590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).