4-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid

C21H16N2O2S3 — CID 2095464

IUPAC4-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nnc(SCc3cccc4ccccc34)s2)cc1
InChIInChI=1S/C21H16N2O2S3/c24-19(25)16-10-8-14(9-11-16)12-26-20-22-23-21(28-20)27-13-17-6-3-5-15-4-1-2-7-18(15)17/h1-11H,12-13H2,(H,24,25)
InChIKeyKIMQFGURAHXNDW-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.97
Rot. Bonds7

About 4-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid

4-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 2095464) has the molecular formula C21H16N2O2S3 and a molecular weight of 424.57 g/mol. Its IUPAC name is 4-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid
PubChem CID2095464
Molecular FormulaC21H16N2O2S3
Molecular Weight424.57 g/mol
Exact Mass424.04
IUPAC Name4-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nnc(SCc3cccc4ccccc34)s2)cc1
InChIInChI=1S/C21H16N2O2S3/c24-19(25)16-10-8-14(9-11-16)12-26-20-22-23-21(28-20)27-13-17-6-3-5-15-4-1-2-7-18(15)17/h1-11H,12-13H2,(H,24,25)
InChIKeyKIMQFGURAHXNDW-UHFFFAOYSA-N
XLogP5.97
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 4694138
2-methylsulfanyl-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazole
CID 47095910
1-(3,4-dichlorophenyl)-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 3591378
N-tert-butyl-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7557340
2-naphthalen-1-yl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4688025
N-(4-ethylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 7891117
N-[1-(4-bromophenyl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3729360
(2S)-N-cyclopropyl-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7898028
N-[5-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 4313682
N-[1-(furan-2-yl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3810530
N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6862829
N-[(E)-(2-methylphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6887950

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid (CID 2095464) is 4-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2nnc(SCc3cccc4ccccc34)s2)cc1.
What is the InChIKey of 4-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is KIMQFGURAHXNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S3/c24-19(25)16-10-8-14(9-11-16)12-26-20-22-23-21(28-20)27-13-17-6-3-5-15-4-1-2-7-18(15)17/h1-11H,12-13H2,(H,24,25).
What are the key properties of 4-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid?
4-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 424.57 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 2095464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).