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

C27H26N4O6S — CID 3264881

IUPACmethyl 2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(2,4-dimethoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
SMILESCOC(=O)CC1SC2=C(C(=O)NCc3ccccc3)C(c3ccc(OC)cc3OC)C(C#N)=C(N)N2C1=O
InChIInChI=1S/C27H26N4O6S/c1-35-16-9-10-17(19(11-16)36-2)22-18(13-28)24(29)31-26(34)20(12-21(32)37-3)38-27(31)23(22)25(33)30-14-15-7-5-4-6-8-15/h4-11,20,22H,12,14,29H2,1-3H3,(H,30,33)
InChIKeyPZMPXCHYZLZUIT-UHFFFAOYSA-N
MW534.59 g/mol
LogP2.53
Rot. Bonds8

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

methyl 2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(2,4-dimethoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate (PubChem CID 3264881) has the molecular formula C27H26N4O6S and a molecular weight of 534.59 g/mol. Its IUPAC name is methyl 2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(2,4-dimethoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(2,4-dimethoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
PubChem CID3264881
Molecular FormulaC27H26N4O6S
Molecular Weight534.59 g/mol
Exact Mass534.16
IUPAC Namemethyl 2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(2,4-dimethoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
SMILESCOC(=O)CC1SC2=C(C(=O)NCc3ccccc3)C(c3ccc(OC)cc3OC)C(C#N)=C(N)N2C1=O
InChIInChI=1S/C27H26N4O6S/c1-35-16-9-10-17(19(11-16)36-2)22-18(13-28)24(29)31-26(34)20(12-21(32)37-3)38-27(31)23(22)25(33)30-14-15-7-5-4-6-8-15/h4-11,20,22H,12,14,29H2,1-3H3,(H,30,33)
InChIKeyPZMPXCHYZLZUIT-UHFFFAOYSA-N
XLogP2.53
TPSA143.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(2,4-dimethoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?
The IUPAC name of methyl 2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(2,4-dimethoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate (CID 3264881) is methyl 2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(2,4-dimethoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(2,4-dimethoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?
The canonical SMILES for methyl 2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(2,4-dimethoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate is COC(=O)CC1SC2=C(C(=O)NCc3ccccc3)C(c3ccc(OC)cc3OC)C(C#N)=C(N)N2C1=O.
What is the InChIKey of methyl 2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(2,4-dimethoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?
The InChIKey is PZMPXCHYZLZUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O6S/c1-35-16-9-10-17(19(11-16)36-2)22-18(13-28)24(29)31-26(34)20(12-21(32)37-3)38-27(31)23(22)25(33)30-14-15-7-5-4-6-8-15/h4-11,20,22H,12,14,29H2,1-3H3,(H,30,33).
What are the key properties of methyl 2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(2,4-dimethoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?
methyl 2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(2,4-dimethoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate has a molecular weight of 534.59 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(2,4-dimethoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate is sourced from PubChem (CID 3264881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).