4-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione

C23H22ClN3O3S — CID 55599977

IUPAC4-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)N1CCSc2ccc(Cl)cc21
InChIInChI=1S/C23H22ClN3O3S/c1-23-10-8-21(29)27(23)17-5-3-2-4-16(17)22(30)26(23)11-9-20(28)25-12-13-31-19-7-6-15(24)14-18(19)25/h2-7,14H,8-13H2,1H3
InChIKeyWEAPCEVDQQVGMX-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.17
Rot. Bonds3

About 4-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione

4-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione (PubChem CID 55599977) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is 4-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione.

Molecular Properties

Compound Name4-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
PubChem CID55599977
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name4-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)N1CCSc2ccc(Cl)cc21
InChIInChI=1S/C23H22ClN3O3S/c1-23-10-8-21(29)27(23)17-5-3-2-4-16(17)22(30)26(23)11-9-20(28)25-12-13-31-19-7-6-15(24)14-18(19)25/h2-7,14H,8-13H2,1H3
InChIKeyWEAPCEVDQQVGMX-UHFFFAOYSA-N
XLogP4.17
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
The IUPAC name of 4-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione (CID 55599977) is 4-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione.
What is the SMILES notation for 4-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
The canonical SMILES for 4-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione is CC12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)N1CCSc2ccc(Cl)cc21.
What is the InChIKey of 4-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
The InChIKey is WEAPCEVDQQVGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-23-10-8-21(29)27(23)17-5-3-2-4-16(17)22(30)26(23)11-9-20(28)25-12-13-31-19-7-6-15(24)14-18(19)25/h2-7,14H,8-13H2,1H3.
What are the key properties of 4-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
4-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione has a molecular weight of 455.97 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione is sourced from PubChem (CID 55599977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).