3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione

C23H15F3N4O2S — CID 155725359

IUPAC3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
SMILESCc1ncc(-c2ccc3[nH]cc(Nc4c(Nc5ccc(C(F)(F)F)cc5)c(=O)c4=O)c3c2)s1
InChIInChI=1S/C23H15F3N4O2S/c1-11-27-10-18(33-11)12-2-7-16-15(8-12)17(9-28-16)30-20-19(21(31)22(20)32)29-14-5-3-13(4-6-14)23(24,25)26/h2-10,28-30H,1H3
InChIKeyIRTQUNAZDDXSIY-UHFFFAOYSA-N
MW468.46 g/mol
LogP5.70
Rot. Bonds5

About 3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione

3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione (PubChem CID 155725359) has the molecular formula C23H15F3N4O2S and a molecular weight of 468.46 g/mol. Its IUPAC name is 3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
PubChem CID155725359
Molecular FormulaC23H15F3N4O2S
Molecular Weight468.46 g/mol
Exact Mass468.09
IUPAC Name3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
SMILESCc1ncc(-c2ccc3[nH]cc(Nc4c(Nc5ccc(C(F)(F)F)cc5)c(=O)c4=O)c3c2)s1
InChIInChI=1S/C23H15F3N4O2S/c1-11-27-10-18(33-11)12-2-7-16-15(8-12)17(9-28-16)30-20-19(21(31)22(20)32)29-14-5-3-13(4-6-14)23(24,25)26/h2-10,28-30H,1H3
InChIKeyIRTQUNAZDDXSIY-UHFFFAOYSA-N
XLogP5.70
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.46
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione (CID 155725359) is 3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione is Cc1ncc(-c2ccc3[nH]cc(Nc4c(Nc5ccc(C(F)(F)F)cc5)c(=O)c4=O)c3c2)s1.
What is the InChIKey of 3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
The InChIKey is IRTQUNAZDDXSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N4O2S/c1-11-27-10-18(33-11)12-2-7-16-15(8-12)17(9-28-16)30-20-19(21(31)22(20)32)29-14-5-3-13(4-6-14)23(24,25)26/h2-10,28-30H,1H3.
What are the key properties of 3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione?
3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 468.46 g/mol, XLogP of 5.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-indol-3-yl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155725359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).