4-[(3-cyclopropylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid

C15H19NO4S — CID 166267168

IUPAC4-[(3-cyclopropylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CCN1Cc1cccc(C2CC2)c1
InChIInChI=1S/C15H19NO4S/c17-15(18)14-10-21(19,20)7-6-16(14)9-11-2-1-3-13(8-11)12-4-5-12/h1-3,8,12,14H,4-7,9-10H2,(H,17,18)
InChIKeyWPQQZSVTTKNPNW-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.25
Rot. Bonds4

About 4-[(3-cyclopropylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid

4-[(3-cyclopropylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid (PubChem CID 166267168) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-[(3-cyclopropylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-cyclopropylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
PubChem CID166267168
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name4-[(3-cyclopropylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CCN1Cc1cccc(C2CC2)c1
InChIInChI=1S/C15H19NO4S/c17-15(18)14-10-21(19,20)7-6-16(14)9-11-2-1-3-13(8-11)12-4-5-12/h1-3,8,12,14H,4-7,9-10H2,(H,17,18)
InChIKeyWPQQZSVTTKNPNW-UHFFFAOYSA-N
XLogP1.25
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
CID 166251796
1,1-dioxo-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-1,4-thiazinane-3-carboxylic acid
CID 166258405
1-[(3-cyclopropylphenyl)methyl]-N-methylpiperazine-2-carboxamide
CID 79984072
2-[1-[(3-cyclopropylphenyl)methyl]azetidin-3-yl]acetic acid
CID 79978496
1-[(3-hydroxyphenyl)methyl]piperidine-2-carboxylic acid
CID 65054111
1-[(3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(3-cyclopropylphenyl)ethanone
CID 136587203
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
1,1-dioxo-4-(2-phenylmethoxyacetyl)-1,4-thiazinane-3-carboxylic acid
CID 146134011
(2S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 67172686
N-(1,1-dioxothiolan-3-yl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 110411792
1-[(3-cyclopentyloxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040362
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The IUPAC name of 4-[(3-cyclopropylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid (CID 166267168) is 4-[(3-cyclopropylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-cyclopropylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The canonical SMILES for 4-[(3-cyclopropylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid is O=C(O)C1CS(=O)(=O)CCN1Cc1cccc(C2CC2)c1.
What is the InChIKey of 4-[(3-cyclopropylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The InChIKey is WPQQZSVTTKNPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c17-15(18)14-10-21(19,20)7-6-16(14)9-11-2-1-3-13(8-11)12-4-5-12/h1-3,8,12,14H,4-7,9-10H2,(H,17,18).
What are the key properties of 4-[(3-cyclopropylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
4-[(3-cyclopropylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3-carboxylic acid is sourced from PubChem (CID 166267168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).