1-[1-[3-(1-fluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone

C24H24FN3O2S — CID 164971052

IUPAC1-[1-[3-(1-fluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone
SMILESC=C1N(c2cccc(OC(C)F)c2)c2ccc(C(=O)Cc3nnc(C)s3)cc2C1(C)C
InChIInChI=1S/C24H24FN3O2S/c1-14-24(4,5)20-11-17(22(29)13-23-27-26-16(3)31-23)9-10-21(20)28(14)18-7-6-8-19(12-18)30-15(2)25/h6-12,15H,1,13H2,2-5H3
InChIKeyYENHBBZXTJBGLF-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.91
Rot. Bonds6

About 1-[1-[3-(1-fluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone

1-[1-[3-(1-fluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone (PubChem CID 164971052) has the molecular formula C24H24FN3O2S and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-[1-[3-(1-fluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[1-[3-(1-fluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone
PubChem CID164971052
Molecular FormulaC24H24FN3O2S
Molecular Weight437.54 g/mol
Exact Mass437.16
IUPAC Name1-[1-[3-(1-fluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone
SMILESC=C1N(c2cccc(OC(C)F)c2)c2ccc(C(=O)Cc3nnc(C)s3)cc2C1(C)C
InChIInChI=1S/C24H24FN3O2S/c1-14-24(4,5)20-11-17(22(29)13-23-27-26-16(3)31-23)9-10-21(20)28(14)18-7-6-8-19(12-18)30-15(2)25/h6-12,15H,1,13H2,2-5H3
InChIKeyYENHBBZXTJBGLF-UHFFFAOYSA-N
XLogP5.91
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[3-(2,2-difluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
CID 165067846
(3S)-1-[3-(difluoromethoxy)phenyl]-3-ethyl-3-methyl-N-(3-methyloxathiolan-3-yl)-2-oxoindole-5-carboxamide
CID 175443175
1'-[3-(difluoromethoxy)phenyl]-N-(3-methyloxathiolan-3-yl)-2'-oxospiro[cyclobutane-1,3'-indole]-5'-carboxamide
CID 175906946
1'-[3-(difluoromethoxy)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2'-oxospiro[cyclopentane-1,3'-indole]-5'-carboxamide
CID 163200744
3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-one
CID 65208677
1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxopyrrolo[2,3-b]pyridine-5-carboxamide
CID 163200781
1-[6-[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]-2-pyridinyl]-2-(5-methyl-1,3-thiazol-2-yl)ethanone
CID 58190113
1-[3-cyclobutyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-cyclopentyl-1-[3-(difluoromethoxy)phenyl]-2-methylidenebenzimidazol-5-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(4-methyl-1,1-dioxothian-4-yl)ethanone;1-[1-[3-(difluoromethoxy)phenyl]-3-ethyl-2-methylidenebenzimidazol-5-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
CID 165090539
1-[3-(difluoromethoxy)phenyl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]-2-oxoindole-7-carbonitrile
CID 165067347
1-[5-(2,2-difluoroethoxy)pyridazin-3-yl]-3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxoindole-5-carboxamide
CID 163200695
1-(3-chlorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea
CID 110874593
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[3-(difluoromethoxy)phenyl]ethanone
CID 114979204

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(1-fluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone?
The IUPAC name of 1-[1-[3-(1-fluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone (CID 164971052) is 1-[1-[3-(1-fluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone.
What is the SMILES notation for 1-[1-[3-(1-fluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone?
The canonical SMILES for 1-[1-[3-(1-fluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone is C=C1N(c2cccc(OC(C)F)c2)c2ccc(C(=O)Cc3nnc(C)s3)cc2C1(C)C.
What is the InChIKey of 1-[1-[3-(1-fluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone?
The InChIKey is YENHBBZXTJBGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2S/c1-14-24(4,5)20-11-17(22(29)13-23-27-26-16(3)31-23)9-10-21(20)28(14)18-7-6-8-19(12-18)30-15(2)25/h6-12,15H,1,13H2,2-5H3.
What are the key properties of 1-[1-[3-(1-fluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone?
1-[1-[3-(1-fluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone has a molecular weight of 437.54 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(1-fluoroethoxy)phenyl]-3,3-dimethyl-2-methylideneindol-5-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone is sourced from PubChem (CID 164971052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).