4-[[7-(3-methylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide

C18H16N6O2S2 — CID 44592213

IUPAC4-[[7-(3-methylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cccc(Nc2ncnc3nc(Nc4ccc(S(N)(=O)=O)cc4)sc23)c1
InChIInChI=1S/C18H16N6O2S2/c1-11-3-2-4-13(9-11)22-16-15-17(21-10-20-16)24-18(27-15)23-12-5-7-14(8-6-12)28(19,25)26/h2-10H,1H3,(H2,19,25,26)(H2,20,21,22,23,24)
InChIKeyDKCJHJKLYAZBHE-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.53
Rot. Bonds5

About 4-[[7-(3-methylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[7-(3-methylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 44592213) has the molecular formula C18H16N6O2S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 4-[[7-(3-methylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[7-(3-methylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID44592213
Molecular FormulaC18H16N6O2S2
Molecular Weight412.50 g/mol
Exact Mass412.08
IUPAC Name4-[[7-(3-methylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cccc(Nc2ncnc3nc(Nc4ccc(S(N)(=O)=O)cc4)sc23)c1
InChIInChI=1S/C18H16N6O2S2/c1-11-3-2-4-13(9-11)22-16-15-17(21-10-20-16)24-18(27-15)23-12-5-7-14(8-6-12)28(19,25)26/h2-10H,1H3,(H2,19,25,26)(H2,20,21,22,23,24)
InChIKeyDKCJHJKLYAZBHE-UHFFFAOYSA-N
XLogP3.53
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[7-(3-methylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide 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 4-[[7-(3-methylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[7-(3-methylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide (CID 44592213) is 4-[[7-(3-methylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[7-(3-methylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[7-(3-methylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide is Cc1cccc(Nc2ncnc3nc(Nc4ccc(S(N)(=O)=O)cc4)sc23)c1.
What is the InChIKey of 4-[[7-(3-methylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is DKCJHJKLYAZBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S2/c1-11-3-2-4-13(9-11)22-16-15-17(21-10-20-16)24-18(27-15)23-12-5-7-14(8-6-12)28(19,25)26/h2-10H,1H3,(H2,19,25,26)(H2,20,21,22,23,24).
What are the key properties of 4-[[7-(3-methylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[7-(3-methylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 412.50 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(3-methylanilino)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 44592213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).