3-[4-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]phenyl]spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione

C26H18BrN3O2S2 — CID 50900749

IUPAC3-[4-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]phenyl]spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione
SMILESO=C1CSC2(C(=O)Nc3ccccc32)N1c1ccc(-c2csc(Cc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C26H18BrN3O2S2/c27-18-9-5-16(6-10-18)13-23-28-22(14-33-23)17-7-11-19(12-8-17)30-24(31)15-34-26(30)20-3-1-2-4-21(20)29-25(26)32/h1-12,14H,13,15H2,(H,29,32)
InChIKeyZVQNFIVQGVVGCC-UHFFFAOYSA-N
MW548.49 g/mol
LogP6.05
Rot. Bonds4

About 3-[4-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]phenyl]spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione

3-[4-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]phenyl]spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione (PubChem CID 50900749) has the molecular formula C26H18BrN3O2S2 and a molecular weight of 548.49 g/mol. Its IUPAC name is 3-[4-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]phenyl]spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione.

Molecular Properties

Compound Name3-[4-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]phenyl]spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione
PubChem CID50900749
Molecular FormulaC26H18BrN3O2S2
Molecular Weight548.49 g/mol
Exact Mass547.00
IUPAC Name3-[4-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]phenyl]spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione
SMILESO=C1CSC2(C(=O)Nc3ccccc32)N1c1ccc(-c2csc(Cc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C26H18BrN3O2S2/c27-18-9-5-16(6-10-18)13-23-28-22(14-33-23)17-7-11-19(12-8-17)30-24(31)15-34-26(30)20-3-1-2-4-21(20)29-25(26)32/h1-12,14H,13,15H2,(H,29,32)
InChIKeyZVQNFIVQGVVGCC-UHFFFAOYSA-N
XLogP6.05
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]phenyl]spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione?
The IUPAC name of 3-[4-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]phenyl]spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione (CID 50900749) is 3-[4-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]phenyl]spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione.
What is the SMILES notation for 3-[4-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]phenyl]spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione?
The canonical SMILES for 3-[4-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]phenyl]spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione is O=C1CSC2(C(=O)Nc3ccccc32)N1c1ccc(-c2csc(Cc3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 3-[4-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]phenyl]spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione?
The InChIKey is ZVQNFIVQGVVGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrN3O2S2/c27-18-9-5-16(6-10-18)13-23-28-22(14-33-23)17-7-11-19(12-8-17)30-24(31)15-34-26(30)20-3-1-2-4-21(20)29-25(26)32/h1-12,14H,13,15H2,(H,29,32).
What are the key properties of 3-[4-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]phenyl]spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione?
3-[4-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]phenyl]spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione has a molecular weight of 548.49 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]phenyl]spiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione is sourced from PubChem (CID 50900749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).