5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one

C26H20F3N5O3S2 — CID 23646699

IUPAC5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
SMILESO=C1CC(c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)S(=O)(=O)N1
InChIInChI=1S/C26H20F3N5O3S2/c27-26(28,29)16-9-10-17-19(12-16)31-24(30-17)20(33-25-32-18-3-1-2-4-21(18)38-25)11-14-5-7-15(8-6-14)22-13-23(35)34-39(22,36)37/h1-10,12,20,22H,11,13H2,(H,30,31)(H,32,33)(H,34,35)/t20-,22?/m0/s1
InChIKeyFHGPNSZZDVEKMB-AIBWNMTMSA-N
MW571.61 g/mol
LogP5.48
Rot. Bonds6

About 5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one

5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (PubChem CID 23646699) has the molecular formula C26H20F3N5O3S2 and a molecular weight of 571.61 g/mol. Its IUPAC name is 5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
PubChem CID23646699
Molecular FormulaC26H20F3N5O3S2
Molecular Weight571.61 g/mol
Exact Mass571.10
IUPAC Name5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
SMILESO=C1CC(c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)S(=O)(=O)N1
InChIInChI=1S/C26H20F3N5O3S2/c27-26(28,29)16-9-10-17-19(12-16)31-24(30-17)20(33-25-32-18-3-1-2-4-21(18)38-25)11-14-5-7-15(8-6-14)22-13-23(35)34-39(22,36)37/h1-10,12,20,22H,11,13H2,(H,30,31)(H,32,33)(H,34,35)/t20-,22?/m0/s1
InChIKeyFHGPNSZZDVEKMB-AIBWNMTMSA-N
XLogP5.48
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.61
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The IUPAC name of 5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one (CID 23646699) is 5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one.
What is the SMILES notation for 5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The canonical SMILES for 5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one is O=C1CC(c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)S(=O)(=O)N1.
What is the InChIKey of 5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
The InChIKey is FHGPNSZZDVEKMB-AIBWNMTMSA-N. The full InChI is InChI=1S/C26H20F3N5O3S2/c27-26(28,29)16-9-10-17-19(12-16)31-24(30-17)20(33-25-32-18-3-1-2-4-21(18)38-25)11-14-5-7-15(8-6-14)22-13-23(35)34-39(22,36)37/h1-10,12,20,22H,11,13H2,(H,30,31)(H,32,33)(H,34,35)/t20-,22?/m0/s1.
What are the key properties of 5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one?
5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one has a molecular weight of 571.61 g/mol, XLogP of 5.48, 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-(1,3-benzothiazol-2-ylamino)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one is sourced from PubChem (CID 23646699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).