ethyl 2-[[3-(N-[(Z)-but-2-en-2-yl]-4-fluoroanilino)-4-methylbenzoyl]amino]-1,3-thiazole-4-carboxylate

C24H24FN3O3S — CID 143868954

IUPACethyl 2-[[3-(N-[(Z)-but-2-en-2-yl]-4-fluoroanilino)-4-methylbenzoyl]amino]-1,3-thiazole-4-carboxylate
SMILESC/C=C(/C)N(c1ccc(F)cc1)c1cc(C(=O)Nc2nc(C(=O)OCC)cs2)ccc1C
InChIInChI=1S/C24H24FN3O3S/c1-5-16(4)28(19-11-9-18(25)10-12-19)21-13-17(8-7-15(21)3)22(29)27-24-26-20(14-32-24)23(30)31-6-2/h5,7-14H,6H2,1-4H3,(H,26,27,29)/b16-5-
InChIKeyZUPNAYAGWAKVSD-BNCCVWRVSA-N
MW453.54 g/mol
LogP6.08
Rot. Bonds7

About ethyl 2-[[3-(N-[(Z)-but-2-en-2-yl]-4-fluoroanilino)-4-methylbenzoyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[3-(N-[(Z)-but-2-en-2-yl]-4-fluoroanilino)-4-methylbenzoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 143868954) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is ethyl 2-[[3-(N-[(Z)-but-2-en-2-yl]-4-fluoroanilino)-4-methylbenzoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(N-[(Z)-but-2-en-2-yl]-4-fluoroanilino)-4-methylbenzoyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID143868954
Molecular FormulaC24H24FN3O3S
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC Nameethyl 2-[[3-(N-[(Z)-but-2-en-2-yl]-4-fluoroanilino)-4-methylbenzoyl]amino]-1,3-thiazole-4-carboxylate
SMILESC/C=C(/C)N(c1ccc(F)cc1)c1cc(C(=O)Nc2nc(C(=O)OCC)cs2)ccc1C
InChIInChI=1S/C24H24FN3O3S/c1-5-16(4)28(19-11-9-18(25)10-12-19)21-13-17(8-7-15(21)3)22(29)27-24-26-20(14-32-24)23(30)31-6-2/h5,7-14H,6H2,1-4H3,(H,26,27,29)/b16-5-
InChIKeyZUPNAYAGWAKVSD-BNCCVWRVSA-N
XLogP6.08
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(N-[(Z)-but-2-en-2-yl]-4-fluoroanilino)-4-methylbenzoyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[3-(N-[(Z)-but-2-en-2-yl]-4-fluoroanilino)-4-methylbenzoyl]amino]-1,3-thiazole-4-carboxylate (CID 143868954) is ethyl 2-[[3-(N-[(Z)-but-2-en-2-yl]-4-fluoroanilino)-4-methylbenzoyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(N-[(Z)-but-2-en-2-yl]-4-fluoroanilino)-4-methylbenzoyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[3-(N-[(Z)-but-2-en-2-yl]-4-fluoroanilino)-4-methylbenzoyl]amino]-1,3-thiazole-4-carboxylate is C/C=C(/C)N(c1ccc(F)cc1)c1cc(C(=O)Nc2nc(C(=O)OCC)cs2)ccc1C.
What is the InChIKey of ethyl 2-[[3-(N-[(Z)-but-2-en-2-yl]-4-fluoroanilino)-4-methylbenzoyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is ZUPNAYAGWAKVSD-BNCCVWRVSA-N. The full InChI is InChI=1S/C24H24FN3O3S/c1-5-16(4)28(19-11-9-18(25)10-12-19)21-13-17(8-7-15(21)3)22(29)27-24-26-20(14-32-24)23(30)31-6-2/h5,7-14H,6H2,1-4H3,(H,26,27,29)/b16-5-.
What are the key properties of ethyl 2-[[3-(N-[(Z)-but-2-en-2-yl]-4-fluoroanilino)-4-methylbenzoyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[3-(N-[(Z)-but-2-en-2-yl]-4-fluoroanilino)-4-methylbenzoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(N-[(Z)-but-2-en-2-yl]-4-fluoroanilino)-4-methylbenzoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 143868954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).