sodium 5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carboxylate

C14H11N4NaO2S2 — CID 177119028

IUPACsodium 5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCc1cc(-n2ccnc2)ccc1CSc1nnc(C(=O)[O-])s1.[Na+]
InChIInChI=1S/C14H12N4O2S2.Na/c1-9-6-11(18-5-4-15-8-18)3-2-10(9)7-21-14-17-16-12(22-14)13(19)20;/h2-6,8H,7H2,1H3,(H,19,20);/q;+1/p-1
InChIKeyCMSGQRKWWXWSEO-UHFFFAOYSA-M
MW354.39 g/mol
LogP-1.31
Rot. Bonds5

About sodium 5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carboxylate

sodium 5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 177119028) has the molecular formula C14H11N4NaO2S2 and a molecular weight of 354.39 g/mol. Its IUPAC name is sodium 5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Namesodium 5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carboxylate
PubChem CID177119028
Molecular FormulaC14H11N4NaO2S2
Molecular Weight354.39 g/mol
Exact Mass354.02
IUPAC Namesodium 5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCc1cc(-n2ccnc2)ccc1CSc1nnc(C(=O)[O-])s1.[Na+]
InChIInChI=1S/C14H12N4O2S2.Na/c1-9-6-11(18-5-4-15-8-18)3-2-10(9)7-21-14-17-16-12(22-14)13(19)20;/h2-6,8H,7H2,1H3,(H,19,20);/q;+1/p-1
InChIKeyCMSGQRKWWXWSEO-UHFFFAOYSA-M
XLogP-1.31
TPSA83.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 5-1.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 176576564
ethyl 2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate
CID 176577424
2-[3-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-1-yl]-N-methylacetamide
CID 176575827
(E)-2-chlorobut-2-ene;ethane;2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;methanethiol
CID 176576844
4-imidazol-1-yl-2-methylbenzamide
CID 81276047
N-[5-[(4-imidazol-1-yl-2-methoxy-6-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 176576852
4-imidazol-1-yl-2-methylaniline
CID 14450260
(4-imidazol-1-yl-2-methylphenyl)methyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 99795506
N-[5-(4-imidazol-1-yl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 176577918
CID 176577846
CID 176577846
1-(3-fluoro-4-methylphenyl)imidazole
CID 18758587
1-(3-imidazol-1-ylphenyl)propan-2-one
CID 82607597

Frequently Asked Questions

What is the IUPAC name of sodium 5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of sodium 5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carboxylate (CID 177119028) is sodium 5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for sodium 5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for sodium 5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carboxylate is Cc1cc(-n2ccnc2)ccc1CSc1nnc(C(=O)[O-])s1.[Na+].
What is the InChIKey of sodium 5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is CMSGQRKWWXWSEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12N4O2S2.Na/c1-9-6-11(18-5-4-15-8-18)3-2-10(9)7-21-14-17-16-12(22-14)13(19)20;/h2-6,8H,7H2,1H3,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carboxylate?
sodium 5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 354.39 g/mol, XLogP of -1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 177119028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).