6-(4-chlorophenyl)-2,3,6,8,9,10-hexahydro-[1,3]thiazino[2,3-b]quinazoline-4,7-dione

C17H15ClN2O2S — CID 4066042

IUPAC6-(4-chlorophenyl)-2,3,6,8,9,10-hexahydro-[1,3]thiazino[2,3-b]quinazoline-4,7-dione
SMILESO=C1CCCC2=C1C(c1ccc(Cl)cc1)N1C(=O)CCSC1=N2
InChIInChI=1S/C17H15ClN2O2S/c18-11-6-4-10(5-7-11)16-15-12(2-1-3-13(15)21)19-17-20(16)14(22)8-9-23-17/h4-7,16H,1-3,8-9H2
InChIKeyFHMDGAHIAMZTQB-UHFFFAOYSA-N
MW346.84 g/mol
LogP3.72
Rot. Bonds1

About 6-(4-chlorophenyl)-2,3,6,8,9,10-hexahydro-[1,3]thiazino[2,3-b]quinazoline-4,7-dione

6-(4-chlorophenyl)-2,3,6,8,9,10-hexahydro-[1,3]thiazino[2,3-b]quinazoline-4,7-dione (PubChem CID 4066042) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2,3,6,8,9,10-hexahydro-[1,3]thiazino[2,3-b]quinazoline-4,7-dione.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2,3,6,8,9,10-hexahydro-[1,3]thiazino[2,3-b]quinazoline-4,7-dione
PubChem CID4066042
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC Name6-(4-chlorophenyl)-2,3,6,8,9,10-hexahydro-[1,3]thiazino[2,3-b]quinazoline-4,7-dione
SMILESO=C1CCCC2=C1C(c1ccc(Cl)cc1)N1C(=O)CCSC1=N2
InChIInChI=1S/C17H15ClN2O2S/c18-11-6-4-10(5-7-11)16-15-12(2-1-3-13(15)21)19-17-20(16)14(22)8-9-23-17/h4-7,16H,1-3,8-9H2
InChIKeyFHMDGAHIAMZTQB-UHFFFAOYSA-N
XLogP3.72
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2,3,6,8,9,10-hexahydro-[1,3]thiazino[2,3-b]quinazoline-4,7-dione?
The IUPAC name of 6-(4-chlorophenyl)-2,3,6,8,9,10-hexahydro-[1,3]thiazino[2,3-b]quinazoline-4,7-dione (CID 4066042) is 6-(4-chlorophenyl)-2,3,6,8,9,10-hexahydro-[1,3]thiazino[2,3-b]quinazoline-4,7-dione.
What is the SMILES notation for 6-(4-chlorophenyl)-2,3,6,8,9,10-hexahydro-[1,3]thiazino[2,3-b]quinazoline-4,7-dione?
The canonical SMILES for 6-(4-chlorophenyl)-2,3,6,8,9,10-hexahydro-[1,3]thiazino[2,3-b]quinazoline-4,7-dione is O=C1CCCC2=C1C(c1ccc(Cl)cc1)N1C(=O)CCSC1=N2.
What is the InChIKey of 6-(4-chlorophenyl)-2,3,6,8,9,10-hexahydro-[1,3]thiazino[2,3-b]quinazoline-4,7-dione?
The InChIKey is FHMDGAHIAMZTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c18-11-6-4-10(5-7-11)16-15-12(2-1-3-13(15)21)19-17-20(16)14(22)8-9-23-17/h4-7,16H,1-3,8-9H2.
What are the key properties of 6-(4-chlorophenyl)-2,3,6,8,9,10-hexahydro-[1,3]thiazino[2,3-b]quinazoline-4,7-dione?
6-(4-chlorophenyl)-2,3,6,8,9,10-hexahydro-[1,3]thiazino[2,3-b]quinazoline-4,7-dione has a molecular weight of 346.84 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2,3,6,8,9,10-hexahydro-[1,3]thiazino[2,3-b]quinazoline-4,7-dione is sourced from PubChem (CID 4066042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).