methyl (2Z)-2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate

C25H19FN4O4S — CID 6522560

IUPACmethyl (2Z)-2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate
SMILESCOC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)C(c1ccc(F)cc1)C=2C(=O)NCc1ccccc1
InChIInChI=1S/C25H19FN4O4S/c1-34-19(31)11-18-24(33)30-22(28)17(12-27)20(15-7-9-16(26)10-8-15)21(25(30)35-18)23(32)29-13-14-5-3-2-4-6-14/h2-11,20H,13,28H2,1H3,(H,29,32)/b18-11-
InChIKeyNGCMKIBTFWMUPU-WQRHYEAKSA-N
MW490.52 g/mol
LogP0.92
Rot. Bonds5

About methyl (2Z)-2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate

methyl (2Z)-2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate (PubChem CID 6522560) has the molecular formula C25H19FN4O4S and a molecular weight of 490.52 g/mol. Its IUPAC name is methyl (2Z)-2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate
PubChem CID6522560
Molecular FormulaC25H19FN4O4S
Molecular Weight490.52 g/mol
Exact Mass490.11
IUPAC Namemethyl (2Z)-2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate
SMILESCOC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)C(c1ccc(F)cc1)C=2C(=O)NCc1ccccc1
InChIInChI=1S/C25H19FN4O4S/c1-34-19(31)11-18-24(33)30-22(28)17(12-27)20(15-7-9-16(26)10-8-15)21(25(30)35-18)23(32)29-13-14-5-3-2-4-6-14/h2-11,20H,13,28H2,1H3,(H,29,32)/b18-11-
InChIKeyNGCMKIBTFWMUPU-WQRHYEAKSA-N
XLogP0.92
TPSA127.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2Z)-2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate (CID 6522560) is methyl (2Z)-2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate is COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)C(c1ccc(F)cc1)C=2C(=O)NCc1ccccc1.
What is the InChIKey of methyl (2Z)-2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?
The InChIKey is NGCMKIBTFWMUPU-WQRHYEAKSA-N. The full InChI is InChI=1S/C25H19FN4O4S/c1-34-19(31)11-18-24(33)30-22(28)17(12-27)20(15-7-9-16(26)10-8-15)21(25(30)35-18)23(32)29-13-14-5-3-2-4-6-14/h2-11,20H,13,28H2,1H3,(H,29,32)/b18-11-.
What are the key properties of methyl (2Z)-2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?
methyl (2Z)-2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate has a molecular weight of 490.52 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate is sourced from PubChem (CID 6522560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).