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

C27H26N4O6S — CID 53277755

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

methane;methyl (2Z)-2-[5-amino-6-cyano-7-(3-methoxyphenyl)-8-[(4-methoxyphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate (PubChem CID 53277755) has the molecular formula C27H26N4O6S and a molecular weight of 534.59 g/mol. Its IUPAC name is methane;methyl (2Z)-2-[5-amino-6-cyano-7-(3-methoxyphenyl)-8-[(4-methoxyphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate.

Molecular Properties

• Compound Name: methane;methyl (2Z)-2-[5-amino-6-cyano-7-(3-methoxyphenyl)-8-[(4-methoxyphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate
• PubChem CID: 53277755
• Molecular Formula: C27H26N4O6S
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.16
• IUPAC Name: methane;methyl (2Z)-2-[5-amino-6-cyano-7-(3-methoxyphenyl)-8-[(4-methoxyphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate
• SMILES: C.COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)C(c1cccc(OC)c1)C=2C(=O)Nc1ccc(OC)cc1
• InChI: InChI=1S/C26H22N4O6S.CH4/c1-34-16-9-7-15(8-10-16)29-24(32)22-21(14-5-4-6-17(11-14)35-2)18(13-27)23(28)30-25(33)19(37-26(22)30)12-20(31)36-3;/h4-12,21H,28H2,1-3H3,(H,29,32);1H4/b19-12-
• InChIKey: UFURTSVDNRZSBO-JHMJKTBASA-N
• XLogP: 1.75
• TPSA: 145.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methane;methyl (2Z)-2-[5-amino-6-cyano-7-(3-methoxyphenyl)-8-[(4-methoxyphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?

The IUPAC name of methane;methyl (2Z)-2-[5-amino-6-cyano-7-(3-methoxyphenyl)-8-[(4-methoxyphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate (CID 53277755) is methane;methyl (2Z)-2-[5-amino-6-cyano-7-(3-methoxyphenyl)-8-[(4-methoxyphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate.

What is the SMILES notation for methane;methyl (2Z)-2-[5-amino-6-cyano-7-(3-methoxyphenyl)-8-[(4-methoxyphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?

The canonical SMILES for methane;methyl (2Z)-2-[5-amino-6-cyano-7-(3-methoxyphenyl)-8-[(4-methoxyphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate is C.COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)C(c1cccc(OC)c1)C=2C(=O)Nc1ccc(OC)cc1.

What is the InChIKey of methane;methyl (2Z)-2-[5-amino-6-cyano-7-(3-methoxyphenyl)-8-[(4-methoxyphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?

The InChIKey is UFURTSVDNRZSBO-JHMJKTBASA-N. The full InChI is InChI=1S/C26H22N4O6S.CH4/c1-34-16-9-7-15(8-10-16)29-24(32)22-21(14-5-4-6-17(11-14)35-2)18(13-27)23(28)30-25(33)19(37-26(22)30)12-20(31)36-3;/h4-12,21H,28H2,1-3H3,(H,29,32);1H4/b19-12-;.

What are the key properties of methane;methyl (2Z)-2-[5-amino-6-cyano-7-(3-methoxyphenyl)-8-[(4-methoxyphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?

methane;methyl (2Z)-2-[5-amino-6-cyano-7-(3-methoxyphenyl)-8-[(4-methoxyphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate has a molecular weight of 534.59 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl (2Z)-2-[5-amino-6-cyano-7-(3-methoxyphenyl)-8-[(4-methoxyphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate is sourced from PubChem (CID 53277755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).