[4-amino-2-(3-but-1-enylsulfinylanilino)-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone

C20H17Cl2N3O2S2 — CID 91581990

IUPAC[4-amino-2-(3-but-1-enylsulfinylanilino)-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone
SMILESCCC=CS(=O)c1cccc(Nc2nc(N)c(C(=O)c3c(Cl)cccc3Cl)s2)c1
InChIInChI=1S/C20H17Cl2N3O2S2/c1-2-3-10-29(27)13-7-4-6-12(11-13)24-20-25-19(23)18(28-20)17(26)16-14(21)8-5-9-15(16)22/h3-11H,2,23H2,1H3,(H,24,25)
InChIKeySLQDGTHTCZESAA-UHFFFAOYSA-N
MW466.42 g/mol
LogP6.04
Rot. Bonds7

About [4-amino-2-(3-but-1-enylsulfinylanilino)-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone

[4-amino-2-(3-but-1-enylsulfinylanilino)-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone (PubChem CID 91581990) has the molecular formula C20H17Cl2N3O2S2 and a molecular weight of 466.42 g/mol. Its IUPAC name is [4-amino-2-(3-but-1-enylsulfinylanilino)-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-(3-but-1-enylsulfinylanilino)-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone
PubChem CID91581990
Molecular FormulaC20H17Cl2N3O2S2
Molecular Weight466.42 g/mol
Exact Mass465.01
IUPAC Name[4-amino-2-(3-but-1-enylsulfinylanilino)-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone
SMILESCCC=CS(=O)c1cccc(Nc2nc(N)c(C(=O)c3c(Cl)cccc3Cl)s2)c1
InChIInChI=1S/C20H17Cl2N3O2S2/c1-2-3-10-29(27)13-7-4-6-12(11-13)24-20-25-19(23)18(28-20)17(26)16-14(21)8-5-9-15(16)22/h3-11H,2,23H2,1H3,(H,24,25)
InChIKeySLQDGTHTCZESAA-UHFFFAOYSA-N
XLogP6.04
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.42
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-amino-2-(3-but-1-enylsulfinylanilino)-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone with MolForge

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Related Compounds

[4-amino-2-[4-[(3Z,5Z)-4-methylocta-1,3,5-trien-2-yl]sulfanylanilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone
CID 142932207
[4-amino-2-(3-methylanilino)-1,3-thiazol-5-yl]-(2,4,6-trimethylphenyl)methanone
CID 46285896
[4-amino-2-[[(E)-pent-2-en-2-yl]amino]-1,3-thiazol-5-yl]-(2-chloro-6-fluorophenyl)methanone
CID 142204142
1-[4-[4-[[4-amino-5-(2,6-dichlorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 18521914
[4-amino-2-(3-chloroanilino)-1,3-thiazol-5-yl]-phenylmethanone
CID 50761385
[4-amino-2-(3,5-dimethylanilino)-1,3-thiazol-5-yl]-(2-chlorophenyl)methanone
CID 46285711
(3-amino-2,6-dichlorophenyl)-[4-amino-2-(1H-indol-5-ylamino)-1,3-thiazol-5-yl]methanone
CID 90695812
1-[4-amino-2-(3-methylanilino)-1,3-thiazol-5-yl]ethanone
CID 46285576
[4-amino-2-(2,6-dimethylanilino)-1,3-thiazol-5-yl]-(2-chlorophenyl)methanone
CID 46285676
1-[4-amino-2-(3-methylsulfanylanilino)-1,3-thiazol-5-yl]propan-1-one
CID 46285692
tert-butyl 3-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoate
CID 21307328
[4-amino-2-[[(E)-pent-2-en-2-yl]amino]-1,3-thiazol-5-yl]-(2-chloro-6-fluorophenyl)methanone;but-3-enoic acid;ethane
CID 142204141

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(3-but-1-enylsulfinylanilino)-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone?
The IUPAC name of [4-amino-2-(3-but-1-enylsulfinylanilino)-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone (CID 91581990) is [4-amino-2-(3-but-1-enylsulfinylanilino)-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone.
What is the SMILES notation for [4-amino-2-(3-but-1-enylsulfinylanilino)-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone?
The canonical SMILES for [4-amino-2-(3-but-1-enylsulfinylanilino)-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone is CCC=CS(=O)c1cccc(Nc2nc(N)c(C(=O)c3c(Cl)cccc3Cl)s2)c1.
What is the InChIKey of [4-amino-2-(3-but-1-enylsulfinylanilino)-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone?
The InChIKey is SLQDGTHTCZESAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2S2/c1-2-3-10-29(27)13-7-4-6-12(11-13)24-20-25-19(23)18(28-20)17(26)16-14(21)8-5-9-15(16)22/h3-11H,2,23H2,1H3,(H,24,25).
What are the key properties of [4-amino-2-(3-but-1-enylsulfinylanilino)-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone?
[4-amino-2-(3-but-1-enylsulfinylanilino)-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone has a molecular weight of 466.42 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(3-but-1-enylsulfinylanilino)-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone is sourced from PubChem (CID 91581990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).