(3E)-1-ethyl-3-[(4Z)-4-[[8-(2-hydroxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-7-yl]methylidene]-5-oxopyrazolidin-3-ylidene]quinoline-2,4-dione

C27H18F3N7O4S — CID 135665941

About (3E)-1-ethyl-3-[(4Z)-4-[[8-(2-hydroxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-7-yl]methylidene]-5-oxopyrazolidin-3-ylidene]quinoline-2,4-dione

(3E)-1-ethyl-3-[(4Z)-4-[[8-(2-hydroxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-7-yl]methylidene]-5-oxopyrazolidin-3-ylidene]quinoline-2,4-dione (PubChem CID 135665941) has the molecular formula C27H18F3N7O4S and a molecular weight of 593.55 g/mol. Its IUPAC name is (3E)-1-ethyl-3-[(4Z)-4-[[8-(2-hydroxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-7-yl]methylidene]-5-oxopyrazolidin-3-ylidene]quinoline-2,4-dione.

Molecular Properties

• Compound Name: (3E)-1-ethyl-3-[(4Z)-4-[[8-(2-hydroxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-7-yl]methylidene]-5-oxopyrazolidin-3-ylidene]quinoline-2,4-dione
• PubChem CID: 135665941
• Molecular Formula: C27H18F3N7O4S
• Molecular Weight: 593.55 g/mol
• Exact Mass: 593.11
• IUPAC Name: (3E)-1-ethyl-3-[(4Z)-4-[[8-(2-hydroxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-7-yl]methylidene]-5-oxopyrazolidin-3-ylidene]quinoline-2,4-dione
• SMILES: CCN1C(=O)/C(=c2/[nH][nH]c(=O)/c2=C\C2=C(c3ccccc3O)Sc3nnc(C(F)(F)F)n3N=C2)C(=O)c2ccccc21
• InChI: InChI=1S/C27H18F3N7O4S/c1-2-36-17-9-5-3-7-14(17)21(39)19(24(36)41)20-16(23(40)33-32-20)11-13-12-31-37-25(27(28,29)30)34-35-26(37)42-22(13)15-8-4-6-10-18(15)38/h3-12,32,38H,2H2,1H3,(H,33,40)/b16-11-,20-19+
• InChIKey: FOYAGDMBGVGLNS-NIPZQEADSA-N
• XLogP: 2.25
• TPSA: 149.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.55
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3E)-1-ethyl-3-[(4Z)-4-[[8-(2-hydroxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-7-yl]methylidene]-5-oxopyrazolidin-3-ylidene]quinoline-2,4-dione?

The IUPAC name of (3E)-1-ethyl-3-[(4Z)-4-[[8-(2-hydroxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-7-yl]methylidene]-5-oxopyrazolidin-3-ylidene]quinoline-2,4-dione (CID 135665941) is (3E)-1-ethyl-3-[(4Z)-4-[[8-(2-hydroxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-7-yl]methylidene]-5-oxopyrazolidin-3-ylidene]quinoline-2,4-dione.

What is the SMILES notation for (3E)-1-ethyl-3-[(4Z)-4-[[8-(2-hydroxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-7-yl]methylidene]-5-oxopyrazolidin-3-ylidene]quinoline-2,4-dione?

The canonical SMILES for (3E)-1-ethyl-3-[(4Z)-4-[[8-(2-hydroxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-7-yl]methylidene]-5-oxopyrazolidin-3-ylidene]quinoline-2,4-dione is CCN1C(=O)/C(=c2/[nH][nH]c(=O)/c2=C\C2=C(c3ccccc3O)Sc3nnc(C(F)(F)F)n3N=C2)C(=O)c2ccccc21.

What is the InChIKey of (3E)-1-ethyl-3-[(4Z)-4-[[8-(2-hydroxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-7-yl]methylidene]-5-oxopyrazolidin-3-ylidene]quinoline-2,4-dione?

The InChIKey is FOYAGDMBGVGLNS-NIPZQEADSA-N. The full InChI is InChI=1S/C27H18F3N7O4S/c1-2-36-17-9-5-3-7-14(17)21(39)19(24(36)41)20-16(23(40)33-32-20)11-13-12-31-37-25(27(28,29)30)34-35-26(37)42-22(13)15-8-4-6-10-18(15)38/h3-12,32,38H,2H2,1H3,(H,33,40)/b16-11-,20-19+.

What are the key properties of (3E)-1-ethyl-3-[(4Z)-4-[[8-(2-hydroxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-7-yl]methylidene]-5-oxopyrazolidin-3-ylidene]quinoline-2,4-dione?

(3E)-1-ethyl-3-[(4Z)-4-[[8-(2-hydroxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-7-yl]methylidene]-5-oxopyrazolidin-3-ylidene]quinoline-2,4-dione has a molecular weight of 593.55 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-ethyl-3-[(4Z)-4-[[8-(2-hydroxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-7-yl]methylidene]-5-oxopyrazolidin-3-ylidene]quinoline-2,4-dione is sourced from PubChem (CID 135665941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).