8-[4-[5-chloro-2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C30H34ClN3O5S2 — CID 71264605

IUPAC8-[4-[5-chloro-2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCc1cc(CN2CCS(=O)(=O)CC2)ccc1COc1ccc(Cl)cc1-c1csc(N2C3CCC2CC(C(=O)O)C3)n1
InChIInChI=1S/C30H34ClN3O5S2/c1-19-12-20(16-33-8-10-41(37,38)11-9-33)2-3-21(19)17-39-28-7-4-23(31)15-26(28)27-18-40-30(32-27)34-24-5-6-25(34)14-22(13-24)29(35)36/h2-4,7,12,15,18,22,24-25H,5-6,8-11,13-14,16-17H2,1H3,(H,35,36)
InChIKeyIDWUMJRTELZAIV-UHFFFAOYSA-N
MW616.21 g/mol
LogP5.41
Rot. Bonds8

About 8-[4-[5-chloro-2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

8-[4-[5-chloro-2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 71264605) has the molecular formula C30H34ClN3O5S2 and a molecular weight of 616.21 g/mol. Its IUPAC name is 8-[4-[5-chloro-2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-[4-[5-chloro-2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID71264605
Molecular FormulaC30H34ClN3O5S2
Molecular Weight616.21 g/mol
Exact Mass615.16
IUPAC Name8-[4-[5-chloro-2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCc1cc(CN2CCS(=O)(=O)CC2)ccc1COc1ccc(Cl)cc1-c1csc(N2C3CCC2CC(C(=O)O)C3)n1
InChIInChI=1S/C30H34ClN3O5S2/c1-19-12-20(16-33-8-10-41(37,38)11-9-33)2-3-21(19)17-39-28-7-4-23(31)15-26(28)27-18-40-30(32-27)34-24-5-6-25(34)14-22(13-24)29(35)36/h2-4,7,12,15,18,22,24-25H,5-6,8-11,13-14,16-17H2,1H3,(H,35,36)
InChIKeyIDWUMJRTELZAIV-UHFFFAOYSA-N
XLogP5.41
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.21
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[4-[5-chloro-2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[5-chloro-2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-[4-[5-chloro-2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 71264605) is 8-[4-[5-chloro-2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-[4-[5-chloro-2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-[4-[5-chloro-2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is Cc1cc(CN2CCS(=O)(=O)CC2)ccc1COc1ccc(Cl)cc1-c1csc(N2C3CCC2CC(C(=O)O)C3)n1.
What is the InChIKey of 8-[4-[5-chloro-2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is IDWUMJRTELZAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O5S2/c1-19-12-20(16-33-8-10-41(37,38)11-9-33)2-3-21(19)17-39-28-7-4-23(31)15-26(28)27-18-40-30(32-27)34-24-5-6-25(34)14-22(13-24)29(35)36/h2-4,7,12,15,18,22,24-25H,5-6,8-11,13-14,16-17H2,1H3,(H,35,36).
What are the key properties of 8-[4-[5-chloro-2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
8-[4-[5-chloro-2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 616.21 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[5-chloro-2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 71264605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).