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

C18H18N4O4S2 — CID 53277730

IUPACmethane;methyl (2Z)-2-[5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate
SMILESC.CNC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)C1c1cccs1
InChIInChI=1S/C17H14N4O4S2.CH4/c1-20-15(23)13-12(9-4-3-5-26-9)8(7-18)14(19)21-16(24)10(27-17(13)21)6-11(22)25-2;/h3-6,12H,19H2,1-2H3,(H,20,23);1H4/b10-6-;
InChIKeyJPWXTHRKDKJCHT-OTUCAILMSA-N
MW418.50 g/mol
LogP-0.09
Rot. Bonds3

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

methane;methyl (2Z)-2-[5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate (PubChem CID 53277730) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is methane;methyl (2Z)-2-[5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate.

Molecular Properties

Compound Namemethane;methyl (2Z)-2-[5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate
PubChem CID53277730
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC Namemethane;methyl (2Z)-2-[5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate
SMILESC.CNC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)C1c1cccs1
InChIInChI=1S/C17H14N4O4S2.CH4/c1-20-15(23)13-12(9-4-3-5-26-9)8(7-18)14(19)21-16(24)10(27-17(13)21)6-11(22)25-2;/h3-6,12H,19H2,1-2H3,(H,20,23);1H4/b10-6-;
InChIKeyJPWXTHRKDKJCHT-OTUCAILMSA-N
XLogP-0.09
TPSA127.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methane;methyl (2Z)-2-[5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?
The IUPAC name of methane;methyl (2Z)-2-[5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate (CID 53277730) is methane;methyl (2Z)-2-[5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-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-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?
The canonical SMILES for methane;methyl (2Z)-2-[5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate is C.CNC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)C1c1cccs1.
What is the InChIKey of methane;methyl (2Z)-2-[5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?
The InChIKey is JPWXTHRKDKJCHT-OTUCAILMSA-N. The full InChI is InChI=1S/C17H14N4O4S2.CH4/c1-20-15(23)13-12(9-4-3-5-26-9)8(7-18)14(19)21-16(24)10(27-17(13)21)6-11(22)25-2;/h3-6,12H,19H2,1-2H3,(H,20,23);1H4/b10-6-;.
What are the key properties of methane;methyl (2Z)-2-[5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?
methane;methyl (2Z)-2-[5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate has a molecular weight of 418.50 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl (2Z)-2-[5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate is sourced from PubChem (CID 53277730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).