(5S)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C27H26N4O4S — CID 76962477

IUPAC(5S)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(Oc2ccc3nc(COc4ccc(C[C@@H]5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N
InChIInChI=1S/C27H26N4O4S/c1-15-10-20(11-16(2)25(15)28)35-19-8-9-21-22(13-19)31(3)24(29-21)14-34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23/h4-11,13,23H,12,14,28H2,1-3H3,(H,30,32,33)/t23-/m0/s1
InChIKeyJCYNMRJCUYVDBC-QHCPKHFHSA-N
MW502.60 g/mol
LogP5.04
Rot. Bonds7

About (5S)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

(5S)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 76962477) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is (5S)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID76962477
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC Name(5S)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(Oc2ccc3nc(COc4ccc(C[C@@H]5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N
InChIInChI=1S/C27H26N4O4S/c1-15-10-20(11-16(2)25(15)28)35-19-8-9-21-22(13-19)31(3)24(29-21)14-34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23/h4-11,13,23H,12,14,28H2,1-3H3,(H,30,32,33)/t23-/m0/s1
InChIKeyJCYNMRJCUYVDBC-QHCPKHFHSA-N
XLogP5.04
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5S)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 76962477) is (5S)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1cc(Oc2ccc3nc(COc4ccc(C[C@@H]5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N.
What is the InChIKey of (5S)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is JCYNMRJCUYVDBC-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-15-10-20(11-16(2)25(15)28)35-19-8-9-21-22(13-19)31(3)24(29-21)14-34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23/h4-11,13,23H,12,14,28H2,1-3H3,(H,30,32,33)/t23-/m0/s1.
What are the key properties of (5S)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
(5S)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 502.60 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76962477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).