ethyl 2-[2-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate

C18H17FN4O3S2 — CID 30859991

IUPACethyl 2-[2-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)Cc2csc(Nc3ccc(F)cc3)n2)n1
InChIInChI=1S/C18H17FN4O3S2/c1-2-26-16(25)8-14-10-28-18(22-14)23-15(24)7-13-9-27-17(21-13)20-12-5-3-11(19)4-6-12/h3-6,9-10H,2,7-8H2,1H3,(H,20,21)(H,22,23,24)
InChIKeyPQDDJHUSYDBJRD-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.77
Rot. Bonds8

About ethyl 2-[2-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 30859991) has the molecular formula C18H17FN4O3S2 and a molecular weight of 420.49 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID30859991
Molecular FormulaC18H17FN4O3S2
Molecular Weight420.49 g/mol
Exact Mass420.07
IUPAC Nameethyl 2-[2-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)Cc2csc(Nc3ccc(F)cc3)n2)n1
InChIInChI=1S/C18H17FN4O3S2/c1-2-26-16(25)8-14-10-28-18(22-14)23-15(24)7-13-9-27-17(21-13)20-12-5-3-11(19)4-6-12/h3-6,9-10H,2,7-8H2,1H3,(H,20,21)(H,22,23,24)
InChIKeyPQDDJHUSYDBJRD-UHFFFAOYSA-N
XLogP3.77
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 30859991) is ethyl 2-[2-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)Cc2csc(Nc3ccc(F)cc3)n2)n1.
What is the InChIKey of ethyl 2-[2-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is PQDDJHUSYDBJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S2/c1-2-26-16(25)8-14-10-28-18(22-14)23-15(24)7-13-9-27-17(21-13)20-12-5-3-11(19)4-6-12/h3-6,9-10H,2,7-8H2,1H3,(H,20,21)(H,22,23,24).
What are the key properties of ethyl 2-[2-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 420.49 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 30859991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).