2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]-1-thiomorpholin-4-ylethanone

C24H24FNO3S2 — CID 42631263

IUPAC2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]-1-thiomorpholin-4-ylethanone
SMILESCC1=C(CC(=O)N2CCSCC2)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H24FNO3S2/c1-16-21(13-17-3-6-19(7-4-17)31(2,28)29)20-8-5-18(25)14-23(20)22(16)15-24(27)26-9-11-30-12-10-26/h3-8,13-14H,9-12,15H2,1-2H3/b21-13-
InChIKeyMNTCKCWJJCCZBQ-BKUYFWCQSA-N
MW457.59 g/mol
LogP4.52
Rot. Bonds4

About 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]-1-thiomorpholin-4-ylethanone

2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]-1-thiomorpholin-4-ylethanone (PubChem CID 42631263) has the molecular formula C24H24FNO3S2 and a molecular weight of 457.59 g/mol. Its IUPAC name is 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]-1-thiomorpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]-1-thiomorpholin-4-ylethanone
PubChem CID42631263
Molecular FormulaC24H24FNO3S2
Molecular Weight457.59 g/mol
Exact Mass457.12
IUPAC Name2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]-1-thiomorpholin-4-ylethanone
SMILESCC1=C(CC(=O)N2CCSCC2)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H24FNO3S2/c1-16-21(13-17-3-6-19(7-4-17)31(2,28)29)20-8-5-18(25)14-23(20)22(16)15-24(27)26-9-11-30-12-10-26/h3-8,13-14H,9-12,15H2,1-2H3/b21-13-
InChIKeyMNTCKCWJJCCZBQ-BKUYFWCQSA-N
XLogP4.52
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid;hydrochloride
CID 67912726
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
CID 157232240
N-[2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethyl]acetamide
CID 70432526
2-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid
CID 59167151
2-[(3Z)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride
CID 86755163
2-[(3Z)-6-fluoro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid
CID 46224594
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;sulfosulfamic acid
CID 175012912
(1E)-3-ethyl-5-fluoro-2-methyl-1-[(4-methylphenyl)methylidene]indene
CID 90131086
(2S)-1-[2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 41010218
sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride
CID 173001656
2-[(3Z)-6-fluoro-3-[[4-[4-fluoro-N-(2-hydroxyethyl)anilino]phenyl]methylidene]-2-methylinden-1-yl]acetic acid
CID 168854387
2-[(3Z)-6-fluoro-3-[[4-[(4-fluorophenoxy)methyl]phenyl]methylidene]-2-methylinden-1-yl]acetic acid
CID 171428967

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]-1-thiomorpholin-4-ylethanone?
The IUPAC name of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]-1-thiomorpholin-4-ylethanone (CID 42631263) is 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]-1-thiomorpholin-4-ylethanone.
What is the SMILES notation for 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]-1-thiomorpholin-4-ylethanone?
The canonical SMILES for 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]-1-thiomorpholin-4-ylethanone is CC1=C(CC(=O)N2CCSCC2)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]-1-thiomorpholin-4-ylethanone?
The InChIKey is MNTCKCWJJCCZBQ-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H24FNO3S2/c1-16-21(13-17-3-6-19(7-4-17)31(2,28)29)20-8-5-18(25)14-23(20)22(16)15-24(27)26-9-11-30-12-10-26/h3-8,13-14H,9-12,15H2,1-2H3/b21-13-.
What are the key properties of 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]-1-thiomorpholin-4-ylethanone?
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]-1-thiomorpholin-4-ylethanone has a molecular weight of 457.59 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]-1-thiomorpholin-4-ylethanone is sourced from PubChem (CID 42631263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).