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

C7H12N4O4S3 — CID 114805790

IUPAC2-[[5-(propylsulfamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCCCNS(=O)(=O)Nc1nnc(SCC(=O)O)s1
InChIInChI=1S/C7H12N4O4S3/c1-2-3-8-18(14,15)11-6-9-10-7(17-6)16-4-5(12)13/h8H,2-4H2,1H3,(H,9,11)(H,12,13)
InChIKeyVYUWKUDCKQHPLV-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.37
Rot. Bonds8

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

2-[[5-(propylsulfamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 114805790) has the molecular formula C7H12N4O4S3 and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-[[5-(propylsulfamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(propylsulfamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID114805790
Molecular FormulaC7H12N4O4S3
Molecular Weight312.40 g/mol
Exact Mass312.00
IUPAC Name2-[[5-(propylsulfamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCCCNS(=O)(=O)Nc1nnc(SCC(=O)O)s1
InChIInChI=1S/C7H12N4O4S3/c1-2-3-8-18(14,15)11-6-9-10-7(17-6)16-4-5(12)13/h8H,2-4H2,1H3,(H,9,11)(H,12,13)
InChIKeyVYUWKUDCKQHPLV-UHFFFAOYSA-N
XLogP0.37
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(cyclopropylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 64553874
2-[[5-[3-(methanesulfonamido)propylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 106339455
2-[[5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61284550
2-[[5-[(4-iodophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283779
2-[[5-(morpholin-4-ylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283399
2-[[5-(1-methylsulfonylpropan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 64643610
2-[[5-[(3-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283396
2-[[5-[(2-fluorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283777
2-[[5-[(1-amino-1-oxopropan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 43545691
2-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064331
2-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61285334
2-[[5-[(2-methyloxolan-3-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 82728196

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(propylsulfamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(propylsulfamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 114805790) is 2-[[5-(propylsulfamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(propylsulfamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(propylsulfamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is CCCNS(=O)(=O)Nc1nnc(SCC(=O)O)s1.
What is the InChIKey of 2-[[5-(propylsulfamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is VYUWKUDCKQHPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O4S3/c1-2-3-8-18(14,15)11-6-9-10-7(17-6)16-4-5(12)13/h8H,2-4H2,1H3,(H,9,11)(H,12,13).
What are the key properties of 2-[[5-(propylsulfamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(propylsulfamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 312.40 g/mol, XLogP of 0.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(propylsulfamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 114805790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).