benzyl N-[3-[2-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate

C26H22N6O4S3 — CID 21358045

About benzyl N-[3-[2-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate

benzyl N-[3-[2-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate (PubChem CID 21358045) has the molecular formula C26H22N6O4S3 and a molecular weight of 578.70 g/mol. Its IUPAC name is benzyl N-[3-[2-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[2-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate
• PubChem CID: 21358045
• Molecular Formula: C26H22N6O4S3
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.09
• IUPAC Name: benzyl N-[3-[2-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate
• SMILES: Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1-c1nc(-c2cccc(NC(=O)OCc3ccccc3)c2)cs1
• InChI: InChI=1S/C26H22N6O4S3/c27-23-22(38-25(32-23)29-18-9-11-20(12-10-18)39(28,34)35)24-31-21(15-37-24)17-7-4-8-19(13-17)30-26(33)36-14-16-5-2-1-3-6-16/h1-13,15H,14,27H2,(H,29,32)(H,30,33)(H2,28,34,35)
• InChIKey: YWBUHTQWQACROE-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 162.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[2-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate?

The IUPAC name of benzyl N-[3-[2-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate (CID 21358045) is benzyl N-[3-[2-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate.

What is the SMILES notation for benzyl N-[3-[2-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate?

The canonical SMILES for benzyl N-[3-[2-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate is Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1-c1nc(-c2cccc(NC(=O)OCc3ccccc3)c2)cs1.

What is the InChIKey of benzyl N-[3-[2-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate?

The InChIKey is YWBUHTQWQACROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O4S3/c27-23-22(38-25(32-23)29-18-9-11-20(12-10-18)39(28,34)35)24-31-21(15-37-24)17-7-4-8-19(13-17)30-26(33)36-14-16-5-2-1-3-6-16/h1-13,15H,14,27H2,(H,29,32)(H,30,33)(H2,28,34,35).

What are the key properties of benzyl N-[3-[2-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate?

benzyl N-[3-[2-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate has a molecular weight of 578.70 g/mol, XLogP of 5.66, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[2-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 21358045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).