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

C25H20ClN5OS2 — CID 90814370

IUPAC(5S)-5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-(6-chloro-1H-benzimidazol-2-yl)ethyl]phenyl]-1,2-thiazolidin-3-one
SMILESO=C1C[C@@H](c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccc(Cl)cc4[nH]3)cc2)SN1
InChIInChI=1S/C25H20ClN5OS2/c26-16-9-10-17-19(12-16)28-24(27-17)20(30-25-29-18-3-1-2-4-21(18)33-25)11-14-5-7-15(8-6-14)22-13-23(32)31-34-22/h1-10,12,20,22H,11,13H2,(H,27,28)(H,29,30)(H,31,32)/t20-,22-/m0/s1
InChIKeyJKWXRWOLJVWSPA-UNMCSNQZSA-N
MW506.06 g/mol
LogP6.43
Rot. Bonds6

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

(5S)-5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-(6-chloro-1H-benzimidazol-2-yl)ethyl]phenyl]-1,2-thiazolidin-3-one (PubChem CID 90814370) has the molecular formula C25H20ClN5OS2 and a molecular weight of 506.06 g/mol. Its IUPAC name is (5S)-5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-(6-chloro-1H-benzimidazol-2-yl)ethyl]phenyl]-1,2-thiazolidin-3-one.

Molecular Properties

Compound Name(5S)-5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-(6-chloro-1H-benzimidazol-2-yl)ethyl]phenyl]-1,2-thiazolidin-3-one
PubChem CID90814370
Molecular FormulaC25H20ClN5OS2
Molecular Weight506.06 g/mol
Exact Mass505.08
IUPAC Name(5S)-5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-(6-chloro-1H-benzimidazol-2-yl)ethyl]phenyl]-1,2-thiazolidin-3-one
SMILESO=C1C[C@@H](c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccc(Cl)cc4[nH]3)cc2)SN1
InChIInChI=1S/C25H20ClN5OS2/c26-16-9-10-17-19(12-16)28-24(27-17)20(30-25-29-18-3-1-2-4-21(18)33-25)11-14-5-7-15(8-6-14)22-13-23(32)31-34-22/h1-10,12,20,22H,11,13H2,(H,27,28)(H,29,30)(H,31,32)/t20-,22-/m0/s1
InChIKeyJKWXRWOLJVWSPA-UNMCSNQZSA-N
XLogP6.43
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.06
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S)-5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-(6-chloro-1H-benzimidazol-2-yl)ethyl]phenyl]-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 (5S)-5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-(6-chloro-1H-benzimidazol-2-yl)ethyl]phenyl]-1,2-thiazolidin-3-one?
The IUPAC name of (5S)-5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-(6-chloro-1H-benzimidazol-2-yl)ethyl]phenyl]-1,2-thiazolidin-3-one (CID 90814370) is (5S)-5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-(6-chloro-1H-benzimidazol-2-yl)ethyl]phenyl]-1,2-thiazolidin-3-one.
What is the SMILES notation for (5S)-5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-(6-chloro-1H-benzimidazol-2-yl)ethyl]phenyl]-1,2-thiazolidin-3-one?
The canonical SMILES for (5S)-5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-(6-chloro-1H-benzimidazol-2-yl)ethyl]phenyl]-1,2-thiazolidin-3-one is O=C1C[C@@H](c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccc(Cl)cc4[nH]3)cc2)SN1.
What is the InChIKey of (5S)-5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-(6-chloro-1H-benzimidazol-2-yl)ethyl]phenyl]-1,2-thiazolidin-3-one?
The InChIKey is JKWXRWOLJVWSPA-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H20ClN5OS2/c26-16-9-10-17-19(12-16)28-24(27-17)20(30-25-29-18-3-1-2-4-21(18)33-25)11-14-5-7-15(8-6-14)22-13-23(32)31-34-22/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 (5S)-5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-(6-chloro-1H-benzimidazol-2-yl)ethyl]phenyl]-1,2-thiazolidin-3-one?
(5S)-5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-(6-chloro-1H-benzimidazol-2-yl)ethyl]phenyl]-1,2-thiazolidin-3-one has a molecular weight of 506.06 g/mol, XLogP of 6.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-[(2S)-2-(1,3-benzothiazol-2-ylamino)-2-(6-chloro-1H-benzimidazol-2-yl)ethyl]phenyl]-1,2-thiazolidin-3-one is sourced from PubChem (CID 90814370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).