5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one

C25H20BrN5O3S2 — CID 23646697

IUPAC5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
SMILESO=C1CC(c2ccc(C[C@H](Nc3nc4cc(Br)ccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIInChI=1S/C25H20BrN5O3S2/c26-16-9-10-21-19(12-16)29-25(35-21)30-20(24-27-17-3-1-2-4-18(17)28-24)11-14-5-7-15(8-6-14)22-13-23(32)31-36(22,33)34/h1-10,12,20,22H,11,13H2,(H,27,28)(H,29,30)(H,31,32)/t20-,22?/m0/s1
InChIKeyGDVCJUYCAGOQOZ-AIBWNMTMSA-N
MW582.51 g/mol
LogP5.22
Rot. Bonds6

About 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one

5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (PubChem CID 23646697) has the molecular formula C25H20BrN5O3S2 and a molecular weight of 582.51 g/mol. Its IUPAC name is 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
PubChem CID23646697
Molecular FormulaC25H20BrN5O3S2
Molecular Weight582.51 g/mol
Exact Mass581.02
IUPAC Name5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
SMILESO=C1CC(c2ccc(C[C@H](Nc3nc4cc(Br)ccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIInChI=1S/C25H20BrN5O3S2/c26-16-9-10-21-19(12-16)29-25(35-21)30-20(24-27-17-3-1-2-4-18(17)28-24)11-14-5-7-15(8-6-14)22-13-23(32)31-36(22,33)34/h1-10,12,20,22H,11,13H2,(H,27,28)(H,29,30)(H,31,32)/t20-,22?/m0/s1
InChIKeyGDVCJUYCAGOQOZ-AIBWNMTMSA-N
XLogP5.22
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.51
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The IUPAC name of 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (CID 23646697) is 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one.
What is the SMILES notation for 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The canonical SMILES for 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one is O=C1CC(c2ccc(C[C@H](Nc3nc4cc(Br)ccc4s3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1.
What is the InChIKey of 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The InChIKey is GDVCJUYCAGOQOZ-AIBWNMTMSA-N. The full InChI is InChI=1S/C25H20BrN5O3S2/c26-16-9-10-21-19(12-16)29-25(35-21)30-20(24-27-17-3-1-2-4-18(17)28-24)11-14-5-7-15(8-6-14)22-13-23(32)31-36(22,33)34/h1-10,12,20,22H,11,13H2,(H,27,28)(H,29,30)(H,31,32)/t20-,22?/m0/s1.
What are the key properties of 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one has a molecular weight of 582.51 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one is sourced from PubChem (CID 23646697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).