3-amino-N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzenesulfonamide

C12H11N5O2S3 — CID 100974636

IUPAC3-amino-N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)Nc2nc(-c3csc(N)n3)cs2)c1
InChIInChI=1S/C12H11N5O2S3/c13-7-2-1-3-8(4-7)22(18,19)17-12-16-10(6-21-12)9-5-20-11(14)15-9/h1-6H,13H2,(H2,14,15)(H,16,17)
InChIKeyIRGILPPGSKWLRA-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.23
Rot. Bonds4

About 3-amino-N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzenesulfonamide

3-amino-N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 100974636) has the molecular formula C12H11N5O2S3 and a molecular weight of 353.45 g/mol. Its IUPAC name is 3-amino-N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID100974636
Molecular FormulaC12H11N5O2S3
Molecular Weight353.45 g/mol
Exact Mass353.01
IUPAC Name3-amino-N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)Nc2nc(-c3csc(N)n3)cs2)c1
InChIInChI=1S/C12H11N5O2S3/c13-7-2-1-3-8(4-7)22(18,19)17-12-16-10(6-21-12)9-5-20-11(14)15-9/h1-6H,13H2,(H2,14,15)(H,16,17)
InChIKeyIRGILPPGSKWLRA-UHFFFAOYSA-N
XLogP2.23
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 100974632
N-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-chlorobenzenesulfonamide
CID 28861731
4-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)benzenesulfonamide;4-naphthalen-1-yl-1,3-thiazol-2-amine;hydrobromide
CID 161448833
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)benzenesulfonamide
CID 5234678
3-cyano-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 112799239
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 20983487
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 19203791
4-amino-2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 10761363
4-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 10222134
3-(2-amino-1,3-thiazol-4-yl)-N-cyclopropylbenzenesulfonamide
CID 39404850
3,4-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide;ethane
CID 90842938
N-[4-[2-[(3-acetylphenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]acetamide
CID 8504634

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of 3-amino-N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzenesulfonamide (CID 100974636) is 3-amino-N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-amino-N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 3-amino-N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzenesulfonamide is Nc1cccc(S(=O)(=O)Nc2nc(-c3csc(N)n3)cs2)c1.
What is the InChIKey of 3-amino-N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is IRGILPPGSKWLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S3/c13-7-2-1-3-8(4-7)22(18,19)17-12-16-10(6-21-12)9-5-20-11(14)15-9/h1-6H,13H2,(H2,14,15)(H,16,17).
What are the key properties of 3-amino-N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzenesulfonamide?
3-amino-N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 353.45 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 100974636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).