2-[3-[[5-[(4-carbamoylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]oxy]phenyl]acetic acid

C18H15N3O6S2 — CID 11774841

IUPAC2-[3-[[5-[(4-carbamoylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]oxy]phenyl]acetic acid
SMILESNC(=O)c1ccc(CS(=O)(=O)c2nnc(Oc3cccc(CC(=O)O)c3)s2)cc1
InChIInChI=1S/C18H15N3O6S2/c19-16(24)13-6-4-11(5-7-13)10-29(25,26)18-21-20-17(28-18)27-14-3-1-2-12(8-14)9-15(22)23/h1-8H,9-10H2,(H2,19,24)(H,22,23)
InChIKeyWXJSVQPSPXEDQN-UHFFFAOYSA-N
MW433.47 g/mol
LogP2.03
Rot. Bonds8

About 2-[3-[[5-[(4-carbamoylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]oxy]phenyl]acetic acid

2-[3-[[5-[(4-carbamoylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]oxy]phenyl]acetic acid (PubChem CID 11774841) has the molecular formula C18H15N3O6S2 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-[3-[[5-[(4-carbamoylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]oxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[5-[(4-carbamoylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]oxy]phenyl]acetic acid
PubChem CID11774841
Molecular FormulaC18H15N3O6S2
Molecular Weight433.47 g/mol
Exact Mass433.04
IUPAC Name2-[3-[[5-[(4-carbamoylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]oxy]phenyl]acetic acid
SMILESNC(=O)c1ccc(CS(=O)(=O)c2nnc(Oc3cccc(CC(=O)O)c3)s2)cc1
InChIInChI=1S/C18H15N3O6S2/c19-16(24)13-6-4-11(5-7-13)10-29(25,26)18-21-20-17(28-18)27-14-3-1-2-12(8-14)9-15(22)23/h1-8H,9-10H2,(H2,19,24)(H,22,23)
InChIKeyWXJSVQPSPXEDQN-UHFFFAOYSA-N
XLogP2.03
TPSA149.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-[4-methyl-2-(1,3-thiazol-2-ylsulfonylmethyl)phenoxy]phenyl]acetic acid
CID 70927543
N-(4-fluorophenyl)-4-[[5-(2-methylphenoxy)-1,3,4-thiadiazol-2-yl]sulfonylmethyl]benzamide
CID 11784986
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
2-[3-[3-(aminomethyl)-5-fluorophenoxy]phenyl]acetic acid
CID 140512656
2-[3-(bromomethoxy)phenyl]acetic acid
CID 151200250
2-[3-(4-fluorophenoxy)phenyl]acetic acid
CID 138754182
2-(3-fluorooxyphenyl)acetic acid
CID 69494655
2-[3-(5-fluoropyrimidin-2-yl)oxyphenyl]acetic acid
CID 104606526
2-(3-trimethylsilyloxyphenyl)acetic acid
CID 167737399
2-[4-[(3-bromophenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345580
2-[3-(6-ethylpyrimidin-4-yl)oxyphenyl]acetic acid
CID 61398539
2-[3-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]acetic acid
CID 61398001

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-[(4-carbamoylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]oxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[[5-[(4-carbamoylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]oxy]phenyl]acetic acid (CID 11774841) is 2-[3-[[5-[(4-carbamoylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]oxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[5-[(4-carbamoylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]oxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[5-[(4-carbamoylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]oxy]phenyl]acetic acid is NC(=O)c1ccc(CS(=O)(=O)c2nnc(Oc3cccc(CC(=O)O)c3)s2)cc1.
What is the InChIKey of 2-[3-[[5-[(4-carbamoylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]oxy]phenyl]acetic acid?
The InChIKey is WXJSVQPSPXEDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6S2/c19-16(24)13-6-4-11(5-7-13)10-29(25,26)18-21-20-17(28-18)27-14-3-1-2-12(8-14)9-15(22)23/h1-8H,9-10H2,(H2,19,24)(H,22,23).
What are the key properties of 2-[3-[[5-[(4-carbamoylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]oxy]phenyl]acetic acid?
2-[3-[[5-[(4-carbamoylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]oxy]phenyl]acetic acid has a molecular weight of 433.47 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-[(4-carbamoylphenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]oxy]phenyl]acetic acid is sourced from PubChem (CID 11774841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).