(7S)-7-methyl-6,7,8,9-tetrahydro-[1,3]thiazolo[3,2-a]quinazolin-10-ium

C11H13N2S+ — CID 853317

IUPAC(7S)-7-methyl-6,7,8,9-tetrahydro-[1,3]thiazolo[3,2-a]quinazolin-10-ium
SMILESC[C@H]1CCc2c(cnc3scc[n+]23)C1
InChIInChI=1S/C11H13N2S/c1-8-2-3-10-9(6-8)7-12-11-13(10)4-5-14-11/h4-5,7-8H,2-3,6H2,1H3/q+1/t8-/m0/s1
InChIKeyJFCHXBGIHIMYRY-QMMMGPOBSA-N
MW205.31 g/mol
LogP2.01
Rot. Bonds

About (7S)-7-methyl-6,7,8,9-tetrahydro-[1,3]thiazolo[3,2-a]quinazolin-10-ium

(7S)-7-methyl-6,7,8,9-tetrahydro-[1,3]thiazolo[3,2-a]quinazolin-10-ium (PubChem CID 853317) has the molecular formula C11H13N2S+ and a molecular weight of 205.31 g/mol. Its IUPAC name is (7S)-7-methyl-6,7,8,9-tetrahydro-[1,3]thiazolo[3,2-a]quinazolin-10-ium.

Molecular Properties

Compound Name(7S)-7-methyl-6,7,8,9-tetrahydro-[1,3]thiazolo[3,2-a]quinazolin-10-ium
PubChem CID853317
Molecular FormulaC11H13N2S+
Molecular Weight205.31 g/mol
Exact Mass205.08
IUPAC Name(7S)-7-methyl-6,7,8,9-tetrahydro-[1,3]thiazolo[3,2-a]quinazolin-10-ium
SMILESC[C@H]1CCc2c(cnc3scc[n+]23)C1
InChIInChI=1S/C11H13N2S/c1-8-2-3-10-9(6-8)7-12-11-13(10)4-5-14-11/h4-5,7-8H,2-3,6H2,1H3/q+1/t8-/m0/s1
InChIKeyJFCHXBGIHIMYRY-QMMMGPOBSA-N
XLogP2.01
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-6,7,8,9-tetrahydro-[1,3]thiazolo[3,2-a]quinazolin-10-ium?
The IUPAC name of (7S)-7-methyl-6,7,8,9-tetrahydro-[1,3]thiazolo[3,2-a]quinazolin-10-ium (CID 853317) is (7S)-7-methyl-6,7,8,9-tetrahydro-[1,3]thiazolo[3,2-a]quinazolin-10-ium.
What is the SMILES notation for (7S)-7-methyl-6,7,8,9-tetrahydro-[1,3]thiazolo[3,2-a]quinazolin-10-ium?
The canonical SMILES for (7S)-7-methyl-6,7,8,9-tetrahydro-[1,3]thiazolo[3,2-a]quinazolin-10-ium is C[C@H]1CCc2c(cnc3scc[n+]23)C1.
What is the InChIKey of (7S)-7-methyl-6,7,8,9-tetrahydro-[1,3]thiazolo[3,2-a]quinazolin-10-ium?
The InChIKey is JFCHXBGIHIMYRY-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13N2S/c1-8-2-3-10-9(6-8)7-12-11-13(10)4-5-14-11/h4-5,7-8H,2-3,6H2,1H3/q+1/t8-/m0/s1.
What are the key properties of (7S)-7-methyl-6,7,8,9-tetrahydro-[1,3]thiazolo[3,2-a]quinazolin-10-ium?
(7S)-7-methyl-6,7,8,9-tetrahydro-[1,3]thiazolo[3,2-a]quinazolin-10-ium has a molecular weight of 205.31 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-6,7,8,9-tetrahydro-[1,3]thiazolo[3,2-a]quinazolin-10-ium is sourced from PubChem (CID 853317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).