1-[4-[2-amino-5-chloro-4-(2-chloro-4-fluoro-5-hydroxyphenyl)-3-fluorobenzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one

C20H17Cl2F2N3O2S — CID 166698564

IUPAC1-[4-[2-amino-5-chloro-4-(2-chloro-4-fluoro-5-hydroxyphenyl)-3-fluorobenzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=S)c2cc(Cl)c(-c3cc(O)c(F)cc3Cl)c(F)c2N)CC1
InChIInChI=1S/C20H17Cl2F2N3O2S/c1-2-16(29)26-3-5-27(6-4-26)20(30)11-7-13(22)17(18(24)19(11)25)10-8-15(28)14(23)9-12(10)21/h2,7-9,28H,1,3-6,25H2
InChIKeyUTGJBMRZDQWXEV-UHFFFAOYSA-N
MW472.34 g/mol
LogP4.23
Rot. Bonds3

About 1-[4-[2-amino-5-chloro-4-(2-chloro-4-fluoro-5-hydroxyphenyl)-3-fluorobenzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-amino-5-chloro-4-(2-chloro-4-fluoro-5-hydroxyphenyl)-3-fluorobenzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166698564) has the molecular formula C20H17Cl2F2N3O2S and a molecular weight of 472.34 g/mol. Its IUPAC name is 1-[4-[2-amino-5-chloro-4-(2-chloro-4-fluoro-5-hydroxyphenyl)-3-fluorobenzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-amino-5-chloro-4-(2-chloro-4-fluoro-5-hydroxyphenyl)-3-fluorobenzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID166698564
Molecular FormulaC20H17Cl2F2N3O2S
Molecular Weight472.34 g/mol
Exact Mass471.04
IUPAC Name1-[4-[2-amino-5-chloro-4-(2-chloro-4-fluoro-5-hydroxyphenyl)-3-fluorobenzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=S)c2cc(Cl)c(-c3cc(O)c(F)cc3Cl)c(F)c2N)CC1
InChIInChI=1S/C20H17Cl2F2N3O2S/c1-2-16(29)26-3-5-27(6-4-26)20(30)11-7-13(22)17(18(24)19(11)25)10-8-15(28)14(23)9-12(10)21/h2,7-9,28H,1,3-6,25H2
InChIKeyUTGJBMRZDQWXEV-UHFFFAOYSA-N
XLogP4.23
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-amino-5-chloro-3-fluoro-4-(3-methyl-2-pyridinyl)benzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one
CID 167076056
1-[(2S)-4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 147204301
1-[4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 142388240
2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-N-(1-prop-2-enoylazetidin-3-yl)benzenecarbothioamide
CID 167076127
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534
N-[[5-chloro-2-(3-cyano-N-methylanilino)-4-(2-fluoro-6-hydroxyphenyl)phenyl]-(4-prop-2-enoylpiperazin-1-yl)methylidene]formamide
CID 167076287
1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-hydroxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010320
6-chloro-7-(2-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide
CID 118018936
1-[4-[6,8-dichloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010193
1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]prop-2-en-1-one
CID 156514382
1-[4-[2-(4,5-dichloro-2-hydroxy-N-methylanilino)acetyl]piperazin-1-yl]prop-2-en-1-one
CID 170069828
1-[4-[7-chloro-4-(2-ethylphenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 137297879

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-5-chloro-4-(2-chloro-4-fluoro-5-hydroxyphenyl)-3-fluorobenzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-amino-5-chloro-4-(2-chloro-4-fluoro-5-hydroxyphenyl)-3-fluorobenzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one (CID 166698564) is 1-[4-[2-amino-5-chloro-4-(2-chloro-4-fluoro-5-hydroxyphenyl)-3-fluorobenzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-amino-5-chloro-4-(2-chloro-4-fluoro-5-hydroxyphenyl)-3-fluorobenzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-amino-5-chloro-4-(2-chloro-4-fluoro-5-hydroxyphenyl)-3-fluorobenzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=S)c2cc(Cl)c(-c3cc(O)c(F)cc3Cl)c(F)c2N)CC1.
What is the InChIKey of 1-[4-[2-amino-5-chloro-4-(2-chloro-4-fluoro-5-hydroxyphenyl)-3-fluorobenzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is UTGJBMRZDQWXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F2N3O2S/c1-2-16(29)26-3-5-27(6-4-26)20(30)11-7-13(22)17(18(24)19(11)25)10-8-15(28)14(23)9-12(10)21/h2,7-9,28H,1,3-6,25H2.
What are the key properties of 1-[4-[2-amino-5-chloro-4-(2-chloro-4-fluoro-5-hydroxyphenyl)-3-fluorobenzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[2-amino-5-chloro-4-(2-chloro-4-fluoro-5-hydroxyphenyl)-3-fluorobenzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 472.34 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-5-chloro-4-(2-chloro-4-fluoro-5-hydroxyphenyl)-3-fluorobenzenecarbothioyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166698564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).