2-[[5-[(3-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C11H11N3O4S3 — CID 61283396

IUPAC2-[[5-[(3-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCc1cccc(S(=O)(=O)Nc2nnc(SCC(=O)O)s2)c1
InChIInChI=1S/C11H11N3O4S3/c1-7-3-2-4-8(5-7)21(17,18)14-10-12-13-11(20-10)19-6-9(15)16/h2-5H,6H2,1H3,(H,12,14)(H,15,16)
InChIKeySSHFUANSKDGXNE-UHFFFAOYSA-N
MW345.43 g/mol
LogP1.82
Rot. Bonds6

About 2-[[5-[(3-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-[(3-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 61283396) has the molecular formula C11H11N3O4S3 and a molecular weight of 345.43 g/mol. Its IUPAC name is 2-[[5-[(3-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(3-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID61283396
Molecular FormulaC11H11N3O4S3
Molecular Weight345.43 g/mol
Exact Mass344.99
IUPAC Name2-[[5-[(3-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCc1cccc(S(=O)(=O)Nc2nnc(SCC(=O)O)s2)c1
InChIInChI=1S/C11H11N3O4S3/c1-7-3-2-4-8(5-7)21(17,18)14-10-12-13-11(20-10)19-6-9(15)16/h2-5H,6H2,1H3,(H,12,14)(H,15,16)
InChIKeySSHFUANSKDGXNE-UHFFFAOYSA-N
XLogP1.82
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(4-iodophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283779
2-[[5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61284550
2-[[5-[(3-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283964
2-[[5-[(2-fluorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283777
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 2385843
2-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064331
4-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 100541054
2-[[5-(propylsulfamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 114805790
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 66905609
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 7999992
2-[[5-(3-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064360
2-[[5-[(2-fluoro-5-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 62516686

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(3-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 61283396) is 2-[[5-[(3-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(3-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(3-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is Cc1cccc(S(=O)(=O)Nc2nnc(SCC(=O)O)s2)c1.
What is the InChIKey of 2-[[5-[(3-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is SSHFUANSKDGXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S3/c1-7-3-2-4-8(5-7)21(17,18)14-10-12-13-11(20-10)19-6-9(15)16/h2-5H,6H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 2-[[5-[(3-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(3-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 345.43 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 61283396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).