N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide;ethane;molecular hydrogen

C16H23N5O4S — CID 171819225

About N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide;ethane;molecular hydrogen

N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide;ethane;molecular hydrogen (PubChem CID 171819225) has the molecular formula C16H23N5O4S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide;ethane;molecular hydrogen
• PubChem CID: 171819225
• Molecular Formula: C16H23N5O4S
• Molecular Weight: 381.46 g/mol
• Exact Mass: 381.15
• IUPAC Name: N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide;ethane;molecular hydrogen
• SMILES: CC.COc1c(C)cc(C(=O)Nc2nnc(/N=C(C)/C=C\N)s2)oc1=O.[H][H]
• InChI: InChI=1S/C14H15N5O4S.C2H6.H2/c1-7-6-9(23-12(21)10(7)22-3)11(20)17-14-19-18-13(24-14)16-8(2)4-5-15;1-2;/h4-6H,15H2,1-3H3,(H,17,19,20);1-2H3;1H/b5-4-,16-8+
• InChIKey: XFANYESGQQCIKQ-LWLFAYTMSA-N
• XLogP: 2.90
• TPSA: 132.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.46
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide;ethane;molecular hydrogen?

The IUPAC name of N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide;ethane;molecular hydrogen (CID 171819225) is N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide;ethane;molecular hydrogen.

What is the SMILES notation for N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide;ethane;molecular hydrogen?

The canonical SMILES for N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide;ethane;molecular hydrogen is CC.COc1c(C)cc(C(=O)Nc2nnc(/N=C(C)/C=C\N)s2)oc1=O.[H][H].

What is the InChIKey of N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide;ethane;molecular hydrogen?

The InChIKey is XFANYESGQQCIKQ-LWLFAYTMSA-N. The full InChI is InChI=1S/C14H15N5O4S.C2H6.H2/c1-7-6-9(23-12(21)10(7)22-3)11(20)17-14-19-18-13(24-14)16-8(2)4-5-15;1-2;/h4-6H,15H2,1-3H3,(H,17,19,20);1-2H3;1H/b5-4-,16-8+;;.

What are the key properties of N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide;ethane;molecular hydrogen?

N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide;ethane;molecular hydrogen has a molecular weight of 381.46 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(E)-[(Z)-4-aminobut-3-en-2-ylidene]amino]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide;ethane;molecular hydrogen is sourced from PubChem (CID 171819225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).