(5Z)-2-[2-(butan-2-ylamino)-2-(3-methoxyphenyl)ethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C26H30N4O4S — CID 177166044

About (5Z)-2-[2-(butan-2-ylamino)-2-(3-methoxyphenyl)ethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-2-[2-(butan-2-ylamino)-2-(3-methoxyphenyl)ethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 177166044) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is (5Z)-2-[2-(butan-2-ylamino)-2-(3-methoxyphenyl)ethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5Z)-2-[2-(butan-2-ylamino)-2-(3-methoxyphenyl)ethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 177166044
• Molecular Formula: C26H30N4O4S
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.20
• IUPAC Name: (5Z)-2-[2-(butan-2-ylamino)-2-(3-methoxyphenyl)ethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCC(C)NC(Cc1nc2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2n1)c1cccc(OC)c1
• InChI: InChI=1S/C26H30N4O4S/c1-6-16(2)27-20(18-8-7-9-19(14-18)32-3)15-24-28-26-30(29-24)25(31)23(35-26)13-17-10-11-21(33-4)22(12-17)34-5/h7-14,16,20,27H,6,15H2,1-5H3/b23-13-
• InChIKey: FBJOKNYTWPVPIX-QRVIBDJDSA-N
• XLogP: 3.40
• TPSA: 86.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[2-(butan-2-ylamino)-2-(3-methoxyphenyl)ethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of (5Z)-2-[2-(butan-2-ylamino)-2-(3-methoxyphenyl)ethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 177166044) is (5Z)-2-[2-(butan-2-ylamino)-2-(3-methoxyphenyl)ethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for (5Z)-2-[2-(butan-2-ylamino)-2-(3-methoxyphenyl)ethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for (5Z)-2-[2-(butan-2-ylamino)-2-(3-methoxyphenyl)ethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCC(C)NC(Cc1nc2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2n1)c1cccc(OC)c1.

What is the InChIKey of (5Z)-2-[2-(butan-2-ylamino)-2-(3-methoxyphenyl)ethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is FBJOKNYTWPVPIX-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-6-16(2)27-20(18-8-7-9-19(14-18)32-3)15-24-28-26-30(29-24)25(31)23(35-26)13-17-10-11-21(33-4)22(12-17)34-5/h7-14,16,20,27H,6,15H2,1-5H3/b23-13-.

What are the key properties of (5Z)-2-[2-(butan-2-ylamino)-2-(3-methoxyphenyl)ethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

(5Z)-2-[2-(butan-2-ylamino)-2-(3-methoxyphenyl)ethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 494.62 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[2-(butan-2-ylamino)-2-(3-methoxyphenyl)ethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 177166044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).