(E)-3-[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid

C13H14ClNO3S — CID 109375802

IUPAC(E)-3-[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Cl)cccc1N1CCS(=O)CC1
InChIInChI=1S/C13H14ClNO3S/c14-11-2-1-3-12(10(11)4-5-13(16)17)15-6-8-19(18)9-7-15/h1-5H,6-9H2,(H,16,17)/b5-4+
InChIKeyDSJNMAPSCZKMNT-SNAWJCMRSA-N
MW299.78 g/mol
LogP2.01
Rot. Bonds3

About (E)-3-[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid

(E)-3-[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid (PubChem CID 109375802) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is (E)-3-[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid
PubChem CID109375802
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Name(E)-3-[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Cl)cccc1N1CCS(=O)CC1
InChIInChI=1S/C13H14ClNO3S/c14-11-2-1-3-12(10(11)4-5-13(16)17)15-6-8-19(18)9-7-15/h1-5H,6-9H2,(H,16,17)/b5-4+
InChIKeyDSJNMAPSCZKMNT-SNAWJCMRSA-N
XLogP2.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid (CID 109375802) is (E)-3-[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1c(Cl)cccc1N1CCS(=O)CC1.
What is the InChIKey of (E)-3-[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid?
The InChIKey is DSJNMAPSCZKMNT-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c14-11-2-1-3-12(10(11)4-5-13(16)17)15-6-8-19(18)9-7-15/h1-5H,6-9H2,(H,16,17)/b5-4+.
What are the key properties of (E)-3-[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid?
(E)-3-[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid has a molecular weight of 299.78 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).