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

C14H16ClNO4S — CID 102884967

IUPAC(E)-3-[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid
SMILESCC1CS(=O)(=O)CCN1c1ccc(Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C14H16ClNO4S/c1-10-9-21(19,20)7-6-16(10)13-4-3-12(15)8-11(13)2-5-14(17)18/h2-5,8,10H,6-7,9H2,1H3,(H,17,18)/b5-2+
InChIKeyVWXQHIPEXFCHSQ-GORDUTHDSA-N
MW329.81 g/mol
LogP2.06
Rot. Bonds3

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

(E)-3-[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid (PubChem CID 102884967) has the molecular formula C14H16ClNO4S and a molecular weight of 329.81 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid
PubChem CID102884967
Molecular FormulaC14H16ClNO4S
Molecular Weight329.81 g/mol
Exact Mass329.05
IUPAC Name(E)-3-[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid
SMILESCC1CS(=O)(=O)CCN1c1ccc(Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C14H16ClNO4S/c1-10-9-21(19,20)7-6-16(10)13-4-3-12(15)8-11(13)2-5-14(17)18/h2-5,8,10H,6-7,9H2,1H3,(H,17,18)/b5-2+
InChIKeyVWXQHIPEXFCHSQ-GORDUTHDSA-N
XLogP2.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid (CID 102884967) is (E)-3-[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid is CC1CS(=O)(=O)CCN1c1ccc(Cl)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid?
The InChIKey is VWXQHIPEXFCHSQ-GORDUTHDSA-N. The full InChI is InChI=1S/C14H16ClNO4S/c1-10-9-21(19,20)7-6-16(10)13-4-3-12(15)8-11(13)2-5-14(17)18/h2-5,8,10H,6-7,9H2,1H3,(H,17,18)/b5-2+.
What are the key properties of (E)-3-[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid?
(E)-3-[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid has a molecular weight of 329.81 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 102884967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).