ethane;ethyl 5-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]-1,3-thiazole-2-carboxylate

C21H27FN4O5S — CID 154679847

IUPACethane;ethyl 5-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]-1,3-thiazole-2-carboxylate
SMILESCC.[H]/N=C(\C(=O)/C=C(\N)c1cnc(C(=O)OCC)s1)c1cc(F)c(OCCOC)cc1N
InChIInChI=1S/C19H21FN4O5S.C2H6/c1-3-28-19(26)18-24-9-16(30-18)13(22)7-14(25)17(23)10-6-11(20)15(8-12(10)21)29-5-4-27-2;1-2/h6-9,23H,3-5,21-22H2,1-2H3;1-2H3/b13-7-,23-17-;
InChIKeyPYUWDNBXBAVUPW-GKLICJHASA-N
MW466.54 g/mol
LogP3.03
Rot. Bonds10

About ethane;ethyl 5-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]-1,3-thiazole-2-carboxylate

ethane;ethyl 5-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]-1,3-thiazole-2-carboxylate (PubChem CID 154679847) has the molecular formula C21H27FN4O5S and a molecular weight of 466.54 g/mol. Its IUPAC name is ethane;ethyl 5-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 5-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]-1,3-thiazole-2-carboxylate
PubChem CID154679847
Molecular FormulaC21H27FN4O5S
Molecular Weight466.54 g/mol
Exact Mass466.17
IUPAC Nameethane;ethyl 5-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]-1,3-thiazole-2-carboxylate
SMILESCC.[H]/N=C(\C(=O)/C=C(\N)c1cnc(C(=O)OCC)s1)c1cc(F)c(OCCOC)cc1N
InChIInChI=1S/C19H21FN4O5S.C2H6/c1-3-28-19(26)18-24-9-16(30-18)13(22)7-14(25)17(23)10-6-11(20)15(8-12(10)21)29-5-4-27-2;1-2/h6-9,23H,3-5,21-22H2,1-2H3;1-2H3/b13-7-,23-17-;
InChIKeyPYUWDNBXBAVUPW-GKLICJHASA-N
XLogP3.03
TPSA150.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]benzoic acid
CID 154679571
(Z)-4-amino-1-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(azetidine-1-carbonyl)phenyl]-1-iminobut-3-en-2-one
CID 154679540
ethane;ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate
CID 143274795
4-[amino-[(Z)-2-amino-3-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-3-iminoprop-1-enyl]amino]-N,N-dimethylbenzamide
CID 154679597
2-ethoxycarbonyl-1,3-thiazole-5-carboxylic acid
CID 66714979
4-ethoxy-5-fluoro-2-(2-methoxyethoxy)aniline
CID 63593955
4-[5-[2-amino-5-fluoro-4-(2-methoxyethoxy)benzenecarboximidoyl]-1,2-oxazol-3-yl]benzoate
CID 154679712
ethyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate
CID 23033019
2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103403914
ethyl 2-amino-5-(2,2-difluoroethoxy)-4-fluorobenzoate
CID 82006440
ethyl 2-amino-4-(2-methoxyethoxy)-5-(2-morpholin-4-ylethoxy)benzoate
CID 11079114
ethyl 4-amino-2-(2-methoxyethoxy)benzoate
CID 106955360

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 5-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethane;ethyl 5-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]-1,3-thiazole-2-carboxylate (CID 154679847) is ethane;ethyl 5-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethane;ethyl 5-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethane;ethyl 5-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]-1,3-thiazole-2-carboxylate is CC.[H]/N=C(\C(=O)/C=C(\N)c1cnc(C(=O)OCC)s1)c1cc(F)c(OCCOC)cc1N.
What is the InChIKey of ethane;ethyl 5-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]-1,3-thiazole-2-carboxylate?
The InChIKey is PYUWDNBXBAVUPW-GKLICJHASA-N. The full InChI is InChI=1S/C19H21FN4O5S.C2H6/c1-3-28-19(26)18-24-9-16(30-18)13(22)7-14(25)17(23)10-6-11(20)15(8-12(10)21)29-5-4-27-2;1-2/h6-9,23H,3-5,21-22H2,1-2H3;1-2H3/b13-7-,23-17-;.
What are the key properties of ethane;ethyl 5-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]-1,3-thiazole-2-carboxylate?
ethane;ethyl 5-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]-1,3-thiazole-2-carboxylate has a molecular weight of 466.54 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 5-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 154679847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).