4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid

C14H13Cl2NO3S — CID 78979510

IUPAC4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)/C=C/c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H13Cl2NO3S/c15-10-5-9(6-11(16)7-10)1-2-13(18)17-3-4-21-8-12(17)14(19)20/h1-2,5-7,12H,3-4,8H2,(H,19,20)/b2-1+
InChIKeyLSRUSQQTYRMPOJ-OWOJBTEDSA-N
MW346.24 g/mol
LogP3.04
Rot. Bonds3

About 4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid

4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid (PubChem CID 78979510) has the molecular formula C14H13Cl2NO3S and a molecular weight of 346.24 g/mol. Its IUPAC name is 4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid
PubChem CID78979510
Molecular FormulaC14H13Cl2NO3S
Molecular Weight346.24 g/mol
Exact Mass345.00
IUPAC Name4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)/C=C/c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H13Cl2NO3S/c15-10-5-9(6-11(16)7-10)1-2-13(18)17-3-4-21-8-12(17)14(19)20/h1-2,5-7,12H,3-4,8H2,(H,19,20)/b2-1+
InChIKeyLSRUSQQTYRMPOJ-OWOJBTEDSA-N
XLogP3.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 53.04
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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Related Compounds

3-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359550
4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid
CID 78979616
4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid
CID 78979484
2-[4-[3-(3-chlorophenyl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid
CID 77134280
4-(3,5-dichloro-2-iodobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979467
1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 43092189
3-(3,5-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79028917
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43092074
4-(4-chloro-2-hydroxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901277
(2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92928090
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 57367922
3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359361

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid (CID 78979510) is 4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)/C=C/c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is LSRUSQQTYRMPOJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H13Cl2NO3S/c15-10-5-9(6-11(16)7-10)1-2-13(18)17-3-4-21-8-12(17)14(19)20/h1-2,5-7,12H,3-4,8H2,(H,19,20)/b2-1+.
What are the key properties of 4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid?
4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 346.24 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78979510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).