[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

C21H27ClFN3O3S — CID 142204141

IUPAC[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
SMILESC=CCC(=O)O.CC.CC/C=C(\C)Nc1nc(N)c(C(=O)c2c(F)cccc2Cl)s1
InChIInChI=1S/C15H15ClFN3OS.C4H6O2.C2H6/c1-3-5-8(2)19-15-20-14(18)13(22-15)12(21)11-9(16)6-4-7-10(11)17;1-2-3-4(5)6;1-2/h4-7H,3,18H2,1-2H3,(H,19,20);2H,1,3H2,(H,5,6);1-2H3/b8-5+;;
InChIKeyOQRVMIUCCHIBEX-RMZRELHQSA-N
MW455.98 g/mol
LogP6.15
Rot. Bonds7

About [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

[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 (PubChem CID 142204141) has the molecular formula C21H27ClFN3O3S and a molecular weight of 455.98 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID142204141
Molecular FormulaC21H27ClFN3O3S
Molecular Weight455.98 g/mol
Exact Mass455.14
IUPAC Name[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
SMILESC=CCC(=O)O.CC.CC/C=C(\C)Nc1nc(N)c(C(=O)c2c(F)cccc2Cl)s1
InChIInChI=1S/C15H15ClFN3OS.C4H6O2.C2H6/c1-3-5-8(2)19-15-20-14(18)13(22-15)12(21)11-9(16)6-4-7-10(11)17;1-2-3-4(5)6;1-2/h4-7H,3,18H2,1-2H3,(H,19,20);2H,1,3H2,(H,5,6);1-2H3/b8-5+;;
InChIKeyOQRVMIUCCHIBEX-RMZRELHQSA-N
XLogP6.15
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.98
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-amino-2-[[(E)-pent-2-en-2-yl]amino]-1,3-thiazol-5-yl]-(2-chloro-6-fluorophenyl)methanone
CID 142204142
[4-amino-2-[(1-ethylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2-ethenyl-6-fluorophenyl)methanone
CID 163786818
[4-amino-2-[[(2E,4Z)-6-aminosulfanyl-1-methoxyhepta-2,4-dien-3-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
CID 142932250
[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-but-1-enylsulfinylanilino)-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone
CID 91581990
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(2-ethylsulfanylethyl)benzenesulfonamide
CID 10006100
[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;(E)-3-methylhex-3-en-1-yne
CID 143283685
[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;(3-aminosulfanyl-2-methylpropyl) acetate
CID 145140463
N-[4-(4-amino-2-methyl-1,3-thiazol-5-yl)-5-prop-1-en-2-yl-1,3-thiazol-2-yl]-2-(2,6-difluorophenyl)acetamide
CID 126664199
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 10001591
acetic acid;4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide
CID 22731076
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-benzyl-N-methylbenzamide
CID 10116565

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CCC(=O)O.CC.CC/C=C(\C)Nc1nc(N)c(C(=O)c2c(F)cccc2Cl)s1.
What is the InChIKey of [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?
The InChIKey is OQRVMIUCCHIBEX-RMZRELHQSA-N. The full InChI is InChI=1S/C15H15ClFN3OS.C4H6O2.C2H6/c1-3-5-8(2)19-15-20-14(18)13(22-15)12(21)11-9(16)6-4-7-10(11)17;1-2-3-4(5)6;1-2/h4-7H,3,18H2,1-2H3,(H,19,20);2H,1,3H2,(H,5,6);1-2H3/b8-5+;;.
What are the key properties of [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?
[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 has a molecular weight of 455.98 g/mol, XLogP of 6.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 142204141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).