5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]-2-bromophenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)

C26H27BrF6N4O7S — CID 87906823

IUPAC5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]-2-bromophenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)N1C(=O)CC(c2ccc(C[C@H](N)c3nc4ccccc4[nH]3)cc2Br)S1(=O)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25BrN4O3S.2C2HF3O2/c1-22(2,3)27-20(28)12-19(31(27,29)30)14-9-8-13(10-15(14)23)11-16(24)21-25-17-6-4-5-7-18(17)26-21;2*3-2(4,5)1(6)7/h4-10,16,19H,11-12,24H2,1-3H3,(H,25,26);2*(H,6,7)/t16-,19?;;/m0../s1
InChIKeyRFPXPAXIAFFTFO-OLQSJNQRSA-N
MW733.48 g/mol
LogP5.24
Rot. Bonds4

About 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]-2-bromophenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)

5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]-2-bromophenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87906823) has the molecular formula C26H27BrF6N4O7S and a molecular weight of 733.48 g/mol. Its IUPAC name is 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]-2-bromophenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]-2-bromophenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID87906823
Molecular FormulaC26H27BrF6N4O7S
Molecular Weight733.48 g/mol
Exact Mass732.07
IUPAC Name5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]-2-bromophenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)N1C(=O)CC(c2ccc(C[C@H](N)c3nc4ccccc4[nH]3)cc2Br)S1(=O)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25BrN4O3S.2C2HF3O2/c1-22(2,3)27-20(28)12-19(31(27,29)30)14-9-8-13(10-15(14)23)11-16(24)21-25-17-6-4-5-7-18(17)26-21;2*3-2(4,5)1(6)7/h4-10,16,19H,11-12,24H2,1-3H3,(H,25,26);2*(H,6,7)/t16-,19?;;/m0../s1
InChIKeyRFPXPAXIAFFTFO-OLQSJNQRSA-N
XLogP5.24
TPSA183.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.48
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]-2-bromophenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]-2-bromophenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid) (CID 87906823) is 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]-2-bromophenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]-2-bromophenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]-2-bromophenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)N1C(=O)CC(c2ccc(C[C@H](N)c3nc4ccccc4[nH]3)cc2Br)S1(=O)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]-2-bromophenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RFPXPAXIAFFTFO-OLQSJNQRSA-N. The full InChI is InChI=1S/C22H25BrN4O3S.2C2HF3O2/c1-22(2,3)27-20(28)12-19(31(27,29)30)14-9-8-13(10-15(14)23)11-16(24)21-25-17-6-4-5-7-18(17)26-21;2*3-2(4,5)1(6)7/h4-10,16,19H,11-12,24H2,1-3H3,(H,25,26);2*(H,6,7)/t16-,19?;;/m0../s1.
What are the key properties of 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]-2-bromophenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)?
5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]-2-bromophenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 733.48 g/mol, XLogP of 5.24, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]-2-bromophenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87906823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).