(E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid

C12H15N3O4S — CID 102884957

IUPAC(E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid
SMILESCC1CS(=O)(=O)CCN1c1ncc(/C=C/C(=O)O)cn1
InChIInChI=1S/C12H15N3O4S/c1-9-8-20(18,19)5-4-15(9)12-13-6-10(7-14-12)2-3-11(16)17/h2-3,6-7,9H,4-5,8H2,1H3,(H,16,17)/b3-2+
InChIKeyUPGXJOGQROSZSV-NSCUHMNNSA-N
MW297.34 g/mol
LogP0.20
Rot. Bonds3

About (E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid

(E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid (PubChem CID 102884957) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is (E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid
PubChem CID102884957
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name(E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid
SMILESCC1CS(=O)(=O)CCN1c1ncc(/C=C/C(=O)O)cn1
InChIInChI=1S/C12H15N3O4S/c1-9-8-20(18,19)5-4-15(9)12-13-6-10(7-14-12)2-3-11(16)17/h2-3,6-7,9H,4-5,8H2,1H3,(H,16,17)/b3-2+
InChIKeyUPGXJOGQROSZSV-NSCUHMNNSA-N
XLogP0.20
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid
CID 113388410
4-(5-iodopyrimidin-2-yl)-3-methyl-1,4-thiazinane 1,1-dioxide
CID 104843890
[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]methanamine
CID 102884804
(E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid
CID 102884965
6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyridine-3-carbaldehyde
CID 102884285
(E)-3-[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid
CID 102884967
5-methyl-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyridine-3-carbaldehyde
CID 102884286
4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyridine-2-carboxylic acid
CID 102883871
2-[4-(5-fluoropyrimidin-2-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 104605984
(E)-3-(4-aminophenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one
CID 102883258
(E)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-enoic acid
CID 102884422
5-amino-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyridine-4-carboxamide
CID 114090699

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid (CID 102884957) is (E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid is CC1CS(=O)(=O)CCN1c1ncc(/C=C/C(=O)O)cn1.
What is the InChIKey of (E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is UPGXJOGQROSZSV-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-9-8-20(18,19)5-4-15(9)12-13-6-10(7-14-12)2-3-11(16)17/h2-3,6-7,9H,4-5,8H2,1H3,(H,16,17)/b3-2+.
What are the key properties of (E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid?
(E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 297.34 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 102884957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).