3-[[2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid

C20H20N4O3S2 — CID 2395045

IUPAC3-[[2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(Nc2nnc(SCC(=O)Nc3cc(C(=O)O)ccc3C)s2)c(C)c1
InChIInChI=1S/C20H20N4O3S2/c1-11-4-7-15(13(3)8-11)22-19-23-24-20(29-19)28-10-17(25)21-16-9-14(18(26)27)6-5-12(16)2/h4-9H,10H2,1-3H3,(H,21,25)(H,22,23)(H,26,27)
InChIKeySWPCGFVTQOMSMJ-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.64
Rot. Bonds7

About 3-[[2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid

3-[[2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid (PubChem CID 2395045) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-[[2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid
PubChem CID2395045
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC Name3-[[2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(Nc2nnc(SCC(=O)Nc3cc(C(=O)O)ccc3C)s2)c(C)c1
InChIInChI=1S/C20H20N4O3S2/c1-11-4-7-15(13(3)8-11)22-19-23-24-20(29-19)28-10-17(25)21-16-9-14(18(26)27)6-5-12(16)2/h4-9H,10H2,1-3H3,(H,21,25)(H,22,23)(H,26,27)
InChIKeySWPCGFVTQOMSMJ-UHFFFAOYSA-N
XLogP4.64
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid (CID 2395045) is 3-[[2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid is Cc1ccc(Nc2nnc(SCC(=O)Nc3cc(C(=O)O)ccc3C)s2)c(C)c1.
What is the InChIKey of 3-[[2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid?
The InChIKey is SWPCGFVTQOMSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-11-4-7-15(13(3)8-11)22-19-23-24-20(29-19)28-10-17(25)21-16-9-14(18(26)27)6-5-12(16)2/h4-9H,10H2,1-3H3,(H,21,25)(H,22,23)(H,26,27).
What are the key properties of 3-[[2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid?
3-[[2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid has a molecular weight of 428.54 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 2395045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).