(5S)-5-tert-butyl-9-oxo-12-(1,2-thiazol-4-yl)-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid

C23H20N2O3S2 — CID 155472004

IUPAC(5S)-5-tert-butyl-9-oxo-12-(1,2-thiazol-4-yl)-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cc2c(cc(-c3cnsc3)c3ccsc23)-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C23H20N2O3S2/c1-23(2,3)20-7-16-15(18-8-19(26)17(22(27)28)10-25(18)20)6-14(12-9-24-30-11-12)13-4-5-29-21(13)16/h4-6,8-11,20H,7H2,1-3H3,(H,27,28)/t20-/m0/s1
InChIKeyZGYMHZQCTQSAHS-FQEVSTJZSA-N
MW436.56 g/mol
LogP5.70
Rot. Bonds2

About (5S)-5-tert-butyl-9-oxo-12-(1,2-thiazol-4-yl)-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid

(5S)-5-tert-butyl-9-oxo-12-(1,2-thiazol-4-yl)-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid (PubChem CID 155472004) has the molecular formula C23H20N2O3S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is (5S)-5-tert-butyl-9-oxo-12-(1,2-thiazol-4-yl)-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-tert-butyl-9-oxo-12-(1,2-thiazol-4-yl)-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid
PubChem CID155472004
Molecular FormulaC23H20N2O3S2
Molecular Weight436.56 g/mol
Exact Mass436.09
IUPAC Name(5S)-5-tert-butyl-9-oxo-12-(1,2-thiazol-4-yl)-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cc2c(cc(-c3cnsc3)c3ccsc23)-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C23H20N2O3S2/c1-23(2,3)20-7-16-15(18-8-19(26)17(22(27)28)10-25(18)20)6-14(12-9-24-30-11-12)13-4-5-29-21(13)16/h4-6,8-11,20H,7H2,1-3H3,(H,27,28)/t20-/m0/s1
InChIKeyZGYMHZQCTQSAHS-FQEVSTJZSA-N
XLogP5.70
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S)-5-tert-butyl-9-oxo-12-(1,2-thiazol-4-yl)-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid with MolForge

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Related Compounds

(5S)-5-tert-butyl-12-(furan-3-yl)-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid
CID 155471811
(5S)-5-tert-butyl-9-oxo-12-(1,3-thiazol-4-yl)-4,5-dihydro-[1]benzothiolo[5,4-a]quinolizine-8-carboxylic acid
CID 155471999
(5S)-5-tert-butyl-9-oxo-12-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzothiolo[5,4-a]quinolizine-8-carboxylic acid
CID 155471866
(5S)-5-tert-butyl-9-oxo-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid
CID 155471803
(5S)-5-tert-butyl-9-oxo-12-thiophen-3-yl-4,5-dihydro-3H-indolo[6,7-a]quinolizine-8-carboxylic acid
CID 155471955
(5S)-5-tert-butyl-12-(1-methylpyrrol-3-yl)-9-oxo-4,5-dihydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 155472006
(6S)-6-tert-butyl-13-methyl-10-oxo-2,3,5,6-tetrahydro-[1,4]benzodioxino[7,8-a]quinolizine-9-carboxylic acid
CID 153411345
6-tert-butyl-2-oxo-11-(1H-pyrazol-4-yl)-6,7-dihydro-[1]benzofuro[2,3-a]quinolizine-3-carboxylic acid
CID 146470772
5-tert-butyl-9-oxo-12-pyrrolidin-1-yl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139336179
(5S)-5-tert-butyl-12-(furan-2-yl)-9-oxo-4,5-dihydro-1H-indolo[5,4-a]quinolizine-8-carboxylic acid
CID 155471737
(5S)-5-tert-butyl-12-methyl-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 153411344
(5S)-5-tert-butyl-9-oxo-12-(1H-pyrazol-5-yl)-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139328975

Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyl-9-oxo-12-(1,2-thiazol-4-yl)-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid?
The IUPAC name of (5S)-5-tert-butyl-9-oxo-12-(1,2-thiazol-4-yl)-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid (CID 155472004) is (5S)-5-tert-butyl-9-oxo-12-(1,2-thiazol-4-yl)-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid.
What is the SMILES notation for (5S)-5-tert-butyl-9-oxo-12-(1,2-thiazol-4-yl)-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid?
The canonical SMILES for (5S)-5-tert-butyl-9-oxo-12-(1,2-thiazol-4-yl)-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid is CC(C)(C)[C@@H]1Cc2c(cc(-c3cnsc3)c3ccsc23)-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of (5S)-5-tert-butyl-9-oxo-12-(1,2-thiazol-4-yl)-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid?
The InChIKey is ZGYMHZQCTQSAHS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H20N2O3S2/c1-23(2,3)20-7-16-15(18-8-19(26)17(22(27)28)10-25(18)20)6-14(12-9-24-30-11-12)13-4-5-29-21(13)16/h4-6,8-11,20H,7H2,1-3H3,(H,27,28)/t20-/m0/s1.
What are the key properties of (5S)-5-tert-butyl-9-oxo-12-(1,2-thiazol-4-yl)-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid?
(5S)-5-tert-butyl-9-oxo-12-(1,2-thiazol-4-yl)-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid has a molecular weight of 436.56 g/mol, XLogP of 5.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butyl-9-oxo-12-(1,2-thiazol-4-yl)-4,5-dihydro-[1]benzothiolo[6,7-a]quinolizine-8-carboxylic acid is sourced from PubChem (CID 155472004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).