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

C20H17FN4O4S — CID 6558379

IUPACmethyl (2Z)-2-[(7R)-5-amino-6-cyano-8-(dimethylcarbamoyl)-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@@H](c1ccc(F)cc1)C=2C(=O)N(C)C
InChIInChI=1S/C20H17FN4O4S/c1-24(2)19(28)16-15(10-4-6-11(21)7-5-10)12(9-22)17(23)25-18(27)13(30-20(16)25)8-14(26)29-3/h4-8,15H,23H2,1-3H3/b13-8-/t15-/m1/s1
InChIKeyOWTNFWXDYZIBMF-JEMSNHSXSA-N
MW428.45 g/mol
LogP-0.31
Rot. Bonds3

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

methyl (2Z)-2-[(7R)-5-amino-6-cyano-8-(dimethylcarbamoyl)-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate (PubChem CID 6558379) has the molecular formula C20H17FN4O4S and a molecular weight of 428.45 g/mol. Its IUPAC name is methyl (2Z)-2-[(7R)-5-amino-6-cyano-8-(dimethylcarbamoyl)-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(7R)-5-amino-6-cyano-8-(dimethylcarbamoyl)-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate
PubChem CID6558379
Molecular FormulaC20H17FN4O4S
Molecular Weight428.45 g/mol
Exact Mass428.10
IUPAC Namemethyl (2Z)-2-[(7R)-5-amino-6-cyano-8-(dimethylcarbamoyl)-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@@H](c1ccc(F)cc1)C=2C(=O)N(C)C
InChIInChI=1S/C20H17FN4O4S/c1-24(2)19(28)16-15(10-4-6-11(21)7-5-10)12(9-22)17(23)25-18(27)13(30-20(16)25)8-14(26)29-3/h4-8,15H,23H2,1-3H3/b13-8-/t15-/m1/s1
InChIKeyOWTNFWXDYZIBMF-JEMSNHSXSA-N
XLogP-0.31
TPSA118.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(7R)-5-amino-6-cyano-8-(dimethylcarbamoyl)-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(7R)-5-amino-6-cyano-8-(dimethylcarbamoyl)-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate (CID 6558379) is methyl (2Z)-2-[(7R)-5-amino-6-cyano-8-(dimethylcarbamoyl)-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-[(7R)-5-amino-6-cyano-8-(dimethylcarbamoyl)-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(7R)-5-amino-6-cyano-8-(dimethylcarbamoyl)-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@@H](c1ccc(F)cc1)C=2C(=O)N(C)C.
What is the InChIKey of methyl (2Z)-2-[(7R)-5-amino-6-cyano-8-(dimethylcarbamoyl)-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?
The InChIKey is OWTNFWXDYZIBMF-JEMSNHSXSA-N. The full InChI is InChI=1S/C20H17FN4O4S/c1-24(2)19(28)16-15(10-4-6-11(21)7-5-10)12(9-22)17(23)25-18(27)13(30-20(16)25)8-14(26)29-3/h4-8,15H,23H2,1-3H3/b13-8-/t15-/m1/s1.
What are the key properties of methyl (2Z)-2-[(7R)-5-amino-6-cyano-8-(dimethylcarbamoyl)-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?
methyl (2Z)-2-[(7R)-5-amino-6-cyano-8-(dimethylcarbamoyl)-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate has a molecular weight of 428.45 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(7R)-5-amino-6-cyano-8-(dimethylcarbamoyl)-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate is sourced from PubChem (CID 6558379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).