4-[[2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfinylacetyl]amino]benzoic acid

C14H14N4O5S2 — CID 123118336

IUPAC4-[[2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfinylacetyl]amino]benzoic acid
SMILESCc1nnc(NC(=O)CS(=O)CC(=O)Nc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C14H14N4O5S2/c1-8-17-18-14(24-8)16-12(20)7-25(23)6-11(19)15-10-4-2-9(3-5-10)13(21)22/h2-5H,6-7H2,1H3,(H,15,19)(H,21,22)(H,16,18,20)
InChIKeyDMLWWMAYKVYIIA-UHFFFAOYSA-N
MW382.42 g/mol
LogP0.87
Rot. Bonds7

About 4-[[2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfinylacetyl]amino]benzoic acid

4-[[2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfinylacetyl]amino]benzoic acid (PubChem CID 123118336) has the molecular formula C14H14N4O5S2 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-[[2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfinylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfinylacetyl]amino]benzoic acid
PubChem CID123118336
Molecular FormulaC14H14N4O5S2
Molecular Weight382.42 g/mol
Exact Mass382.04
IUPAC Name4-[[2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfinylacetyl]amino]benzoic acid
SMILESCc1nnc(NC(=O)CS(=O)CC(=O)Nc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C14H14N4O5S2/c1-8-17-18-14(24-8)16-12(20)7-25(23)6-11(19)15-10-4-2-9(3-5-10)13(21)22/h2-5H,6-7H2,1H3,(H,15,19)(H,21,22)(H,16,18,20)
InChIKeyDMLWWMAYKVYIIA-UHFFFAOYSA-N
XLogP0.87
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfinylacetyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methylphenyl)-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfinylacetamide
CID 3529063
4-(2-ethylbutanoylamino)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 6458348
4-tert-butyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 741024
N-(4-acetamidophenyl)-N'-(5-methyl-1,3,4-thiadiazol-2-yl)oxamide
CID 9403203
4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 676913
4-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
CID 49025371
4-[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]benzoic acid
CID 121006067
N-(2,6-dimethylphenyl)-2-[(S)-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfinyl]acetamide
CID 11903225
N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide;molecular hydrogen
CID 162747394
2,3,4,5-tetrachloro-6-[[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22784870
5-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]thiophene-2-carboxylic acid
CID 115577507
4-(aminomethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 82546952

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfinylacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfinylacetyl]amino]benzoic acid (CID 123118336) is 4-[[2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfinylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfinylacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfinylacetyl]amino]benzoic acid is Cc1nnc(NC(=O)CS(=O)CC(=O)Nc2ccc(C(=O)O)cc2)s1.
What is the InChIKey of 4-[[2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfinylacetyl]amino]benzoic acid?
The InChIKey is DMLWWMAYKVYIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5S2/c1-8-17-18-14(24-8)16-12(20)7-25(23)6-11(19)15-10-4-2-9(3-5-10)13(21)22/h2-5H,6-7H2,1H3,(H,15,19)(H,21,22)(H,16,18,20).
What are the key properties of 4-[[2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfinylacetyl]amino]benzoic acid?
4-[[2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfinylacetyl]amino]benzoic acid has a molecular weight of 382.42 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfinylacetyl]amino]benzoic acid is sourced from PubChem (CID 123118336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).