[4-(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-4-yl] acetate

C20H17NO3S — CID 11792254

IUPAC[4-(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-4-yl] acetate
SMILESCOc1ccc(C2(OC(C)=O)Sc3ccccc3-n3cccc32)cc1
InChIInChI=1S/C20H17NO3S/c1-14(22)24-20(15-9-11-16(23-2)12-10-15)19-8-5-13-21(19)17-6-3-4-7-18(17)25-20/h3-13H,1-2H3
InChIKeyJPKWROHZSHVEFV-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.36
Rot. Bonds3

About [4-(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-4-yl] acetate

[4-(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-4-yl] acetate (PubChem CID 11792254) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-4-yl] acetate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-4-yl] acetate
PubChem CID11792254
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name[4-(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-4-yl] acetate
SMILESCOc1ccc(C2(OC(C)=O)Sc3ccccc3-n3cccc32)cc1
InChIInChI=1S/C20H17NO3S/c1-14(22)24-20(15-9-11-16(23-2)12-10-15)19-8-5-13-21(19)17-6-3-4-7-18(17)25-20/h3-13H,1-2H3
InChIKeyJPKWROHZSHVEFV-UHFFFAOYSA-N
XLogP4.36
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-4-yl] acetate?
The IUPAC name of [4-(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-4-yl] acetate (CID 11792254) is [4-(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-4-yl] acetate.
What is the SMILES notation for [4-(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-4-yl] acetate?
The canonical SMILES for [4-(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-4-yl] acetate is COc1ccc(C2(OC(C)=O)Sc3ccccc3-n3cccc32)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-4-yl] acetate?
The InChIKey is JPKWROHZSHVEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-14(22)24-20(15-9-11-16(23-2)12-10-15)19-8-5-13-21(19)17-6-3-4-7-18(17)25-20/h3-13H,1-2H3.
What are the key properties of [4-(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-4-yl] acetate?
[4-(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-4-yl] acetate has a molecular weight of 351.43 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-4-yl] acetate is sourced from PubChem (CID 11792254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).