4-[[4-amino-5-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide

C22H18N6O3S3 — CID 21357903

IUPAC4-[[4-amino-5-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide
SMILESCc1onc(-c2ccccc2)c1-c1csc(-c2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)n1
InChIInChI=1S/C22H18N6O3S3/c1-12-17(18(28-31-12)13-5-3-2-4-6-13)16-11-32-21(26-16)19-20(23)27-22(33-19)25-14-7-9-15(10-8-14)34(24,29)30/h2-11H,23H2,1H3,(H,25,27)(H2,24,29,30)
InChIKeyXRJMSEPWKGLQQM-UHFFFAOYSA-N
MW510.63 g/mol
LogP4.87
Rot. Bonds6

About 4-[[4-amino-5-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide

4-[[4-amino-5-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide (PubChem CID 21357903) has the molecular formula C22H18N6O3S3 and a molecular weight of 510.63 g/mol. Its IUPAC name is 4-[[4-amino-5-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-amino-5-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide
PubChem CID21357903
Molecular FormulaC22H18N6O3S3
Molecular Weight510.63 g/mol
Exact Mass510.06
IUPAC Name4-[[4-amino-5-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide
SMILESCc1onc(-c2ccccc2)c1-c1csc(-c2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)n1
InChIInChI=1S/C22H18N6O3S3/c1-12-17(18(28-31-12)13-5-3-2-4-6-13)16-11-32-21(26-16)19-20(23)27-22(33-19)25-14-7-9-15(10-8-14)34(24,29)30/h2-11H,23H2,1H3,(H,25,27)(H2,24,29,30)
InChIKeyXRJMSEPWKGLQQM-UHFFFAOYSA-N
XLogP4.87
TPSA150.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[[4-amino-5-[4-(6-methoxy-2-phenylquinolin-3-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 21357905
4-[[4-amino-5-[4-[(E)-2-phenylethenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 22994101
benzyl N-[3-[2-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate
CID 21358045
methane;4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide
CID 160931998
4-(5-(113C)methyl-3-phenyl-(513C,215N)1,2-oxazol-4-yl)benzenesulfonamide
CID 46783221
N-[3-[2-[4-amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide
CID 21358305
3-hydroxy-4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide;hydrate
CID 142774855
N-(benzylideneamino)-4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-amine
CID 2745608
4-[[4-amino-5-(4-benzoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 22993944
S-[4-[[4-amino-5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]phenyl]thiohydroxylamine
CID 142032034
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine
CID 21357962
2-N-[4-(dimethylamino)phenyl]-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1,3-thiazole-2,4-diamine
CID 21358528

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-amino-5-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide (CID 21357903) is 4-[[4-amino-5-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-amino-5-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-amino-5-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide is Cc1onc(-c2ccccc2)c1-c1csc(-c2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)n1.
What is the InChIKey of 4-[[4-amino-5-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The InChIKey is XRJMSEPWKGLQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3S3/c1-12-17(18(28-31-12)13-5-3-2-4-6-13)16-11-32-21(26-16)19-20(23)27-22(33-19)25-14-7-9-15(10-8-14)34(24,29)30/h2-11H,23H2,1H3,(H,25,27)(H2,24,29,30).
What are the key properties of 4-[[4-amino-5-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide?
4-[[4-amino-5-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide has a molecular weight of 510.63 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 21357903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).