3-[4-[(Z)-2-chloro-2-[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]phenoxy]propanoic acid

C22H20ClN3O4S — CID 55727461

IUPAC3-[4-[(Z)-2-chloro-2-[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]phenoxy]propanoic acid
SMILESCc1ccc(CNC(=O)c2nnc(/C(Cl)=C/c3ccc(OCCC(=O)O)cc3)s2)cc1
InChIInChI=1S/C22H20ClN3O4S/c1-14-2-4-16(5-3-14)13-24-20(29)22-26-25-21(31-22)18(23)12-15-6-8-17(9-7-15)30-11-10-19(27)28/h2-9,12H,10-11,13H2,1H3,(H,24,29)(H,27,28)/b18-12-
InChIKeyDMDCYWJVXMXNEO-PDGQHHTCSA-N
MW457.94 g/mol
LogP4.37
Rot. Bonds9

About 3-[4-[(Z)-2-chloro-2-[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]phenoxy]propanoic acid

3-[4-[(Z)-2-chloro-2-[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]phenoxy]propanoic acid (PubChem CID 55727461) has the molecular formula C22H20ClN3O4S and a molecular weight of 457.94 g/mol. Its IUPAC name is 3-[4-[(Z)-2-chloro-2-[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[(Z)-2-chloro-2-[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]phenoxy]propanoic acid
PubChem CID55727461
Molecular FormulaC22H20ClN3O4S
Molecular Weight457.94 g/mol
Exact Mass457.09
IUPAC Name3-[4-[(Z)-2-chloro-2-[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]phenoxy]propanoic acid
SMILESCc1ccc(CNC(=O)c2nnc(/C(Cl)=C/c3ccc(OCCC(=O)O)cc3)s2)cc1
InChIInChI=1S/C22H20ClN3O4S/c1-14-2-4-16(5-3-14)13-24-20(29)22-26-25-21(31-22)18(23)12-15-6-8-17(9-7-15)30-11-10-19(27)28/h2-9,12H,10-11,13H2,1H3,(H,24,29)(H,27,28)/b18-12-
InChIKeyDMDCYWJVXMXNEO-PDGQHHTCSA-N
XLogP4.37
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(Z)-1-chloro-2-[4-(difluoromethoxy)phenyl]ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46568820
5-[(Z)-1-chloro-2-(3-chlorophenyl)ethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46568824
5-[(Z)-2-(1-benzylpyrazol-4-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 35497358
5-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 33484880
5-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46568796
N-benzyl-5-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
CID 24533884
5-[(Z)-2-(1-benzothiophen-3-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 75362414
5-[2-(1-benzothiophen-3-yl)-1-chloroethenyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 71898410
N-benzyl-5-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
CID 24533898
N-benzyl-5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
CID 24561794
4-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247315
5-N-[(4-butoxyphenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353697

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-2-chloro-2-[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]phenoxy]propanoic acid?
The IUPAC name of 3-[4-[(Z)-2-chloro-2-[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]phenoxy]propanoic acid (CID 55727461) is 3-[4-[(Z)-2-chloro-2-[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[(Z)-2-chloro-2-[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[(Z)-2-chloro-2-[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]phenoxy]propanoic acid is Cc1ccc(CNC(=O)c2nnc(/C(Cl)=C/c3ccc(OCCC(=O)O)cc3)s2)cc1.
What is the InChIKey of 3-[4-[(Z)-2-chloro-2-[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]phenoxy]propanoic acid?
The InChIKey is DMDCYWJVXMXNEO-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H20ClN3O4S/c1-14-2-4-16(5-3-14)13-24-20(29)22-26-25-21(31-22)18(23)12-15-6-8-17(9-7-15)30-11-10-19(27)28/h2-9,12H,10-11,13H2,1H3,(H,24,29)(H,27,28)/b18-12-.
What are the key properties of 3-[4-[(Z)-2-chloro-2-[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]phenoxy]propanoic acid?
3-[4-[(Z)-2-chloro-2-[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]phenoxy]propanoic acid has a molecular weight of 457.94 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-2-chloro-2-[5-[(4-methylphenyl)methylcarbamoyl]-1,3,4-thiadiazol-2-yl]ethenyl]phenoxy]propanoic acid is sourced from PubChem (CID 55727461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).