(E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-(4-methylphenyl)prop-2-en-1-one

C14H15NOS — CID 15533132

IUPAC(E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-(4-methylphenyl)prop-2-en-1-one
SMILESC=C1SCCN1C(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C14H15NOS/c1-11-3-5-13(6-4-11)7-8-14(16)15-9-10-17-12(15)2/h3-8H,2,9-10H2,1H3/b8-7+
InChIKeyCQJZHAQEKHQMNT-BQYQJAHWSA-N
MW245.35 g/mol
LogP3.05
Rot. Bonds2

About (E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-(4-methylphenyl)prop-2-en-1-one

(E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 15533132) has the molecular formula C14H15NOS and a molecular weight of 245.35 g/mol. Its IUPAC name is (E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID15533132
Molecular FormulaC14H15NOS
Molecular Weight245.35 g/mol
Exact Mass245.09
IUPAC Name(E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-(4-methylphenyl)prop-2-en-1-one
SMILESC=C1SCCN1C(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C14H15NOS/c1-11-3-5-13(6-4-11)7-8-14(16)15-9-10-17-12(15)2/h3-8H,2,9-10H2,1H3/b8-7+
InChIKeyCQJZHAQEKHQMNT-BQYQJAHWSA-N
XLogP3.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-phenylprop-2-en-1-one
CID 15533131
(E)-1-(4-aminopiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 82365922
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 106671500
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 134026519
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 79029758
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238979
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
1-[4-[(E)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 55500155
3-(4-methylphenyl)-N-[2-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 2932518
2-methyl-1-[3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 77024925
(E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 868669
(E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 896401

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-(4-methylphenyl)prop-2-en-1-one (CID 15533132) is (E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-(4-methylphenyl)prop-2-en-1-one is C=C1SCCN1C(=O)/C=C/c1ccc(C)cc1.
What is the InChIKey of (E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is CQJZHAQEKHQMNT-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H15NOS/c1-11-3-5-13(6-4-11)7-8-14(16)15-9-10-17-12(15)2/h3-8H,2,9-10H2,1H3/b8-7+.
What are the key properties of (E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-(4-methylphenyl)prop-2-en-1-one?
(E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 245.35 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 15533132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).