3-(1,1-dioxothiazinan-2-yl)-4-methoxy-5-prop-1-enylbenzoic acid

C15H19NO5S — CID 69360819

IUPAC3-(1,1-dioxothiazinan-2-yl)-4-methoxy-5-prop-1-enylbenzoic acid
SMILESCC=Cc1cc(C(=O)O)cc(N2CCCCS2(=O)=O)c1OC
InChIInChI=1S/C15H19NO5S/c1-3-6-11-9-12(15(17)18)10-13(14(11)21-2)16-7-4-5-8-22(16,19)20/h3,6,9-10H,4-5,7-8H2,1-2H3,(H,17,18)
InChIKeyKOARTWRZEAKSNG-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.36
Rot. Bonds4

About 3-(1,1-dioxothiazinan-2-yl)-4-methoxy-5-prop-1-enylbenzoic acid

3-(1,1-dioxothiazinan-2-yl)-4-methoxy-5-prop-1-enylbenzoic acid (PubChem CID 69360819) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-4-methoxy-5-prop-1-enylbenzoic acid.

Molecular Properties

Compound Name3-(1,1-dioxothiazinan-2-yl)-4-methoxy-5-prop-1-enylbenzoic acid
PubChem CID69360819
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name3-(1,1-dioxothiazinan-2-yl)-4-methoxy-5-prop-1-enylbenzoic acid
SMILESCC=Cc1cc(C(=O)O)cc(N2CCCCS2(=O)=O)c1OC
InChIInChI=1S/C15H19NO5S/c1-3-6-11-9-12(15(17)18)10-13(14(11)21-2)16-7-4-5-8-22(16,19)20/h3,6,9-10H,4-5,7-8H2,1-2H3,(H,17,18)
InChIKeyKOARTWRZEAKSNG-UHFFFAOYSA-N
XLogP2.36
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(1,1-dihydroxythiazinan-2-yl)-4-methoxy-5-[(E)-prop-1-enyl]benzoate
CID 69356670
5-(1,1-dioxothiazinan-2-yl)benzene-1,3-dicarboxylic acid
CID 116814423
4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid
CID 16642520
methyl 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-2-methoxybenzoate
CID 69357544
4-(1,1-dioxothiazinan-2-yl)-3-fluorobenzoic acid
CID 116814448
methyl 3-(diethylamino)-5-(1,1-dioxothiazinan-2-yl)-4-methylbenzoate
CID 69358069
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-methoxybenzamide
CID 110618019
methyl 1-acetyl-4-(1,1-dioxothiazinan-2-yl)-2,3-dihydroindole-6-carboxylate
CID 69358968
3-(1,1-dioxothiazinan-2-yl)-5-iodobenzoic acid
CID 112750124
[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone
CID 7686257
methyl 3-amino-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylbenzoate
CID 69357714
5-(1,1-dioxothiazinan-2-yl)pyridine-3-carboxylic acid
CID 116814447

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-4-methoxy-5-prop-1-enylbenzoic acid?
The IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-4-methoxy-5-prop-1-enylbenzoic acid (CID 69360819) is 3-(1,1-dioxothiazinan-2-yl)-4-methoxy-5-prop-1-enylbenzoic acid.
What is the SMILES notation for 3-(1,1-dioxothiazinan-2-yl)-4-methoxy-5-prop-1-enylbenzoic acid?
The canonical SMILES for 3-(1,1-dioxothiazinan-2-yl)-4-methoxy-5-prop-1-enylbenzoic acid is CC=Cc1cc(C(=O)O)cc(N2CCCCS2(=O)=O)c1OC.
What is the InChIKey of 3-(1,1-dioxothiazinan-2-yl)-4-methoxy-5-prop-1-enylbenzoic acid?
The InChIKey is KOARTWRZEAKSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-3-6-11-9-12(15(17)18)10-13(14(11)21-2)16-7-4-5-8-22(16,19)20/h3,6,9-10H,4-5,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-(1,1-dioxothiazinan-2-yl)-4-methoxy-5-prop-1-enylbenzoic acid?
3-(1,1-dioxothiazinan-2-yl)-4-methoxy-5-prop-1-enylbenzoic acid has a molecular weight of 325.39 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiazinan-2-yl)-4-methoxy-5-prop-1-enylbenzoic acid is sourced from PubChem (CID 69360819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).