3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid

C14H17NO4S — CID 76936206

IUPAC3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C14H17NO4S/c1-11-10-12(3-5-14(16)17)2-4-13(11)15-6-8-20(18,19)9-7-15/h2-5,10H,6-9H2,1H3,(H,16,17)
InChIKeyPHZPQFMCCUWDMT-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.33
Rot. Bonds3

About 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid

3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid (PubChem CID 76936206) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid
PubChem CID76936206
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C14H17NO4S/c1-11-10-12(3-5-14(16)17)2-4-13(11)15-6-8-20(18,19)9-7-15/h2-5,10H,6-9H2,1H3,(H,16,17)
InChIKeyPHZPQFMCCUWDMT-UHFFFAOYSA-N
XLogP1.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936194
3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936137
(E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 55039965
3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid
CID 76936167
4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid
CID 43342216
3-[3-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 76936142
3-[4-(3,5-dioxopiperazin-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 77111371
3-[3-methyl-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936213
(E)-3-[4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylphenyl]prop-2-enoic acid
CID 81464930
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]ethanone
CID 43581566
(E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid
CID 81155154
(E)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid
CID 113388410

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid (CID 76936206) is 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)ccc1N1CCS(=O)(=O)CC1.
What is the InChIKey of 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid?
The InChIKey is PHZPQFMCCUWDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-11-10-12(3-5-14(16)17)2-4-13(11)15-6-8-20(18,19)9-7-15/h2-5,10H,6-9H2,1H3,(H,16,17).
What are the key properties of 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid?
3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid has a molecular weight of 295.36 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 76936206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).