ethyl (E)-2-cyano-3-[[5-[(4-fluorophenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]amino]-3-methylsulfanylprop-2-enoate

C18H17FN4O3S2 — CID 169409591

IUPACethyl (E)-2-cyano-3-[[5-[(4-fluorophenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]amino]-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\Nc1nc(C)c(C(=O)Nc2ccc(F)cc2)s1)SC
InChIInChI=1S/C18H17FN4O3S2/c1-4-26-17(25)13(9-20)16(27-3)23-18-21-10(2)14(28-18)15(24)22-12-7-5-11(19)6-8-12/h5-8H,4H2,1-3H3,(H,21,23)(H,22,24)/b16-13+
InChIKeyAAMSPZHRGIWJFS-DTQAZKPQSA-N
MW420.49 g/mol
LogP3.92
Rot. Bonds7

About ethyl (E)-2-cyano-3-[[5-[(4-fluorophenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]amino]-3-methylsulfanylprop-2-enoate

ethyl (E)-2-cyano-3-[[5-[(4-fluorophenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]amino]-3-methylsulfanylprop-2-enoate (PubChem CID 169409591) has the molecular formula C18H17FN4O3S2 and a molecular weight of 420.49 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[[5-[(4-fluorophenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]amino]-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[[5-[(4-fluorophenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]amino]-3-methylsulfanylprop-2-enoate
PubChem CID169409591
Molecular FormulaC18H17FN4O3S2
Molecular Weight420.49 g/mol
Exact Mass420.07
IUPAC Nameethyl (E)-2-cyano-3-[[5-[(4-fluorophenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]amino]-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\Nc1nc(C)c(C(=O)Nc2ccc(F)cc2)s1)SC
InChIInChI=1S/C18H17FN4O3S2/c1-4-26-17(25)13(9-20)16(27-3)23-18-21-10(2)14(28-18)15(24)22-12-7-5-11(19)6-8-12/h5-8H,4H2,1-3H3,(H,21,23)(H,22,24)/b16-13+
InChIKeyAAMSPZHRGIWJFS-DTQAZKPQSA-N
XLogP3.92
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate
CID 5075569
2-[(4-fluorophenyl)carbamoylamino]-N-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 16897770
2-(2-ethoxyanilino)-N-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 53152843
2-(4-fluoroanilino)-4-methyl-N-(4-propan-2-ylphenyl)-1,3-thiazole-5-carboxamide
CID 30142215
2-[(4-fluorophenyl)carbamoylamino]-N-(4-methoxy-3-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 16897818
N-(2-ethoxyphenyl)-2-(4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxamide
CID 30142319
N-(2,6-dimethylphenyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897789
2-(4-fluoroanilino)-4-methyl-N-(3-methylsulfanylphenyl)-1,3-thiazole-5-carboxamide
CID 30142360
N-(4-fluorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16802460
ethyl 2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16616979
2-[(4-fluorophenyl)carbamoylamino]-4-methyl-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide
CID 16897753
ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate
CID 166593676

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[[5-[(4-fluorophenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]amino]-3-methylsulfanylprop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[[5-[(4-fluorophenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]amino]-3-methylsulfanylprop-2-enoate (CID 169409591) is ethyl (E)-2-cyano-3-[[5-[(4-fluorophenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]amino]-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[[5-[(4-fluorophenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]amino]-3-methylsulfanylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[[5-[(4-fluorophenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]amino]-3-methylsulfanylprop-2-enoate is CCOC(=O)/C(C#N)=C(\Nc1nc(C)c(C(=O)Nc2ccc(F)cc2)s1)SC.
What is the InChIKey of ethyl (E)-2-cyano-3-[[5-[(4-fluorophenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]amino]-3-methylsulfanylprop-2-enoate?
The InChIKey is AAMSPZHRGIWJFS-DTQAZKPQSA-N. The full InChI is InChI=1S/C18H17FN4O3S2/c1-4-26-17(25)13(9-20)16(27-3)23-18-21-10(2)14(28-18)15(24)22-12-7-5-11(19)6-8-12/h5-8H,4H2,1-3H3,(H,21,23)(H,22,24)/b16-13+.
What are the key properties of ethyl (E)-2-cyano-3-[[5-[(4-fluorophenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]amino]-3-methylsulfanylprop-2-enoate?
ethyl (E)-2-cyano-3-[[5-[(4-fluorophenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]amino]-3-methylsulfanylprop-2-enoate has a molecular weight of 420.49 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[[5-[(4-fluorophenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]amino]-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 169409591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).