O-methyl N-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminocarbamothioate;hydroiodide

C23H25IN4O4S3 — CID 141229615

IUPACO-methyl N-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminocarbamothioate;hydroiodide
SMILESCOC(=S)/N=N/c1ccc(CCc2nc(NC(C)=O)sc2Cc2ccc(S(C)(=O)=O)cc2)cc1.I
InChIInChI=1S/C23H24N4O4S3.HI/c1-15(28)24-22-25-20(13-8-16-4-9-18(10-5-16)26-27-23(32)31-2)21(33-22)14-17-6-11-19(12-7-17)34(3,29)30;/h4-7,9-12H,8,13-14H2,1-3H3,(H,24,25,28);1H/b27-26+;
InChIKeyWETROVKTTOSRKX-JGUILPGDSA-N
MW644.58 g/mol
LogP5.51
Rot. Bonds8

About O-methyl N-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminocarbamothioate;hydroiodide

O-methyl N-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminocarbamothioate;hydroiodide (PubChem CID 141229615) has the molecular formula C23H25IN4O4S3 and a molecular weight of 644.58 g/mol. Its IUPAC name is O-methyl N-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminocarbamothioate;hydroiodide.

Molecular Properties

Compound NameO-methyl N-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminocarbamothioate;hydroiodide
PubChem CID141229615
Molecular FormulaC23H25IN4O4S3
Molecular Weight644.58 g/mol
Exact Mass644.01
IUPAC NameO-methyl N-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminocarbamothioate;hydroiodide
SMILESCOC(=S)/N=N/c1ccc(CCc2nc(NC(C)=O)sc2Cc2ccc(S(C)(=O)=O)cc2)cc1.I
InChIInChI=1S/C23H24N4O4S3.HI/c1-15(28)24-22-25-20(13-8-16-4-9-18(10-5-16)26-27-23(32)31-2)21(33-22)14-17-6-11-19(12-7-17)34(3,29)30;/h4-7,9-12H,8,13-14H2,1-3H3,(H,24,25,28);1H/b27-26+;
InChIKeyWETROVKTTOSRKX-JGUILPGDSA-N
XLogP5.51
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.58
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-methyl N-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminocarbamothioate;hydroiodide?
The IUPAC name of O-methyl N-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminocarbamothioate;hydroiodide (CID 141229615) is O-methyl N-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminocarbamothioate;hydroiodide.
What is the SMILES notation for O-methyl N-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminocarbamothioate;hydroiodide?
The canonical SMILES for O-methyl N-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminocarbamothioate;hydroiodide is COC(=S)/N=N/c1ccc(CCc2nc(NC(C)=O)sc2Cc2ccc(S(C)(=O)=O)cc2)cc1.I.
What is the InChIKey of O-methyl N-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminocarbamothioate;hydroiodide?
The InChIKey is WETROVKTTOSRKX-JGUILPGDSA-N. The full InChI is InChI=1S/C23H24N4O4S3.HI/c1-15(28)24-22-25-20(13-8-16-4-9-18(10-5-16)26-27-23(32)31-2)21(33-22)14-17-6-11-19(12-7-17)34(3,29)30;/h4-7,9-12H,8,13-14H2,1-3H3,(H,24,25,28);1H/b27-26+;.
What are the key properties of O-methyl N-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminocarbamothioate;hydroiodide?
O-methyl N-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminocarbamothioate;hydroiodide has a molecular weight of 644.58 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminocarbamothioate;hydroiodide is sourced from PubChem (CID 141229615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).