(E)-1-[(5R)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one

C19H16ClFN2OS — CID 7916558

IUPAC(E)-1-[(5R)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESC[C@@H]1CN(C(=O)/C=C/c2ccc(F)cc2)/C(=N/c2ccc(Cl)cc2)S1
InChIInChI=1S/C19H16ClFN2OS/c1-13-12-23(18(24)11-4-14-2-7-16(21)8-3-14)19(25-13)22-17-9-5-15(20)6-10-17/h2-11,13H,12H2,1H3/b11-4+,22-19-/t13-/m1/s1
InChIKeyLMDZPCNQBGWVIS-AADIZXJFSA-N
MW374.87 g/mol
LogP5.14
Rot. Bonds3

About (E)-1-[(5R)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one

(E)-1-[(5R)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 7916558) has the molecular formula C19H16ClFN2OS and a molecular weight of 374.87 g/mol. Its IUPAC name is (E)-1-[(5R)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(5R)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID7916558
Molecular FormulaC19H16ClFN2OS
Molecular Weight374.87 g/mol
Exact Mass374.07
IUPAC Name(E)-1-[(5R)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESC[C@@H]1CN(C(=O)/C=C/c2ccc(F)cc2)/C(=N/c2ccc(Cl)cc2)S1
InChIInChI=1S/C19H16ClFN2OS/c1-13-12-23(18(24)11-4-14-2-7-16(21)8-3-14)19(25-13)22-17-9-5-15(20)6-10-17/h2-11,13H,12H2,1H3/b11-4+,22-19-/t13-/m1/s1
InChIKeyLMDZPCNQBGWVIS-AADIZXJFSA-N
XLogP5.14
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.87
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-6-fluorophenyl)-1-[(5S)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]ethanone
CID 7916524
4-[(5S)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidine-3-carbonyl]benzonitrile
CID 7916517
3-(4-chlorophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 76982610
[(5R)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-(2-ethoxy-3-pyridinyl)methanone
CID 7916541
3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 809689
(E)-3-(4-chlorophenyl)-1-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 141088330
(E)-3-(4-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415694
(E)-3-(4-chlorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415670
1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 77061686
(E)-3-(4-chlorophenyl)-1-[(2R)-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 82704903
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 11242185
3-[3-(4-chlorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 72765876

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(5R)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(5R)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one (CID 7916558) is (E)-1-[(5R)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(5R)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(5R)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one is C[C@@H]1CN(C(=O)/C=C/c2ccc(F)cc2)/C(=N/c2ccc(Cl)cc2)S1.
What is the InChIKey of (E)-1-[(5R)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is LMDZPCNQBGWVIS-AADIZXJFSA-N. The full InChI is InChI=1S/C19H16ClFN2OS/c1-13-12-23(18(24)11-4-14-2-7-16(21)8-3-14)19(25-13)22-17-9-5-15(20)6-10-17/h2-11,13H,12H2,1H3/b11-4+,22-19-/t13-/m1/s1.
What are the key properties of (E)-1-[(5R)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-1-[(5R)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 374.87 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(5R)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 7916558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).