1-[4-[1-(benzenesulfonyl)-2-methylpyrrol-3-yl]-5-methyl-1,3-thiazol-2-yl]-2-benzylguanidine

C23H23N5O2S2 — CID 15729269

IUPAC1-[4-[1-(benzenesulfonyl)-2-methylpyrrol-3-yl]-5-methyl-1,3-thiazol-2-yl]-2-benzylguanidine
SMILESCc1sc(N/C(N)=N/Cc2ccccc2)nc1-c1ccn(S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C23H23N5O2S2/c1-16-20(13-14-28(16)32(29,30)19-11-7-4-8-12-19)21-17(2)31-23(26-21)27-22(24)25-15-18-9-5-3-6-10-18/h3-14H,15H2,1-2H3,(H3,24,25,26,27)
InChIKeyBLQGFKNVNVQRQE-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.39
Rot. Bonds6

About 1-[4-[1-(benzenesulfonyl)-2-methylpyrrol-3-yl]-5-methyl-1,3-thiazol-2-yl]-2-benzylguanidine

1-[4-[1-(benzenesulfonyl)-2-methylpyrrol-3-yl]-5-methyl-1,3-thiazol-2-yl]-2-benzylguanidine (PubChem CID 15729269) has the molecular formula C23H23N5O2S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 1-[4-[1-(benzenesulfonyl)-2-methylpyrrol-3-yl]-5-methyl-1,3-thiazol-2-yl]-2-benzylguanidine.

Molecular Properties

Compound Name1-[4-[1-(benzenesulfonyl)-2-methylpyrrol-3-yl]-5-methyl-1,3-thiazol-2-yl]-2-benzylguanidine
PubChem CID15729269
Molecular FormulaC23H23N5O2S2
Molecular Weight465.60 g/mol
Exact Mass465.13
IUPAC Name1-[4-[1-(benzenesulfonyl)-2-methylpyrrol-3-yl]-5-methyl-1,3-thiazol-2-yl]-2-benzylguanidine
SMILESCc1sc(N/C(N)=N/Cc2ccccc2)nc1-c1ccn(S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C23H23N5O2S2/c1-16-20(13-14-28(16)32(29,30)19-11-7-4-8-12-19)21-17(2)31-23(26-21)27-22(24)25-15-18-9-5-3-6-10-18/h3-14H,15H2,1-2H3,(H3,24,25,26,27)
InChIKeyBLQGFKNVNVQRQE-UHFFFAOYSA-N
XLogP4.39
TPSA102.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(benzenesulfonyl)-2-methylpyrrol-3-yl]-5-methyl-1,3-thiazol-2-yl]-2-benzylguanidine?
The IUPAC name of 1-[4-[1-(benzenesulfonyl)-2-methylpyrrol-3-yl]-5-methyl-1,3-thiazol-2-yl]-2-benzylguanidine (CID 15729269) is 1-[4-[1-(benzenesulfonyl)-2-methylpyrrol-3-yl]-5-methyl-1,3-thiazol-2-yl]-2-benzylguanidine.
What is the SMILES notation for 1-[4-[1-(benzenesulfonyl)-2-methylpyrrol-3-yl]-5-methyl-1,3-thiazol-2-yl]-2-benzylguanidine?
The canonical SMILES for 1-[4-[1-(benzenesulfonyl)-2-methylpyrrol-3-yl]-5-methyl-1,3-thiazol-2-yl]-2-benzylguanidine is Cc1sc(N/C(N)=N/Cc2ccccc2)nc1-c1ccn(S(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of 1-[4-[1-(benzenesulfonyl)-2-methylpyrrol-3-yl]-5-methyl-1,3-thiazol-2-yl]-2-benzylguanidine?
The InChIKey is BLQGFKNVNVQRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S2/c1-16-20(13-14-28(16)32(29,30)19-11-7-4-8-12-19)21-17(2)31-23(26-21)27-22(24)25-15-18-9-5-3-6-10-18/h3-14H,15H2,1-2H3,(H3,24,25,26,27).
What are the key properties of 1-[4-[1-(benzenesulfonyl)-2-methylpyrrol-3-yl]-5-methyl-1,3-thiazol-2-yl]-2-benzylguanidine?
1-[4-[1-(benzenesulfonyl)-2-methylpyrrol-3-yl]-5-methyl-1,3-thiazol-2-yl]-2-benzylguanidine has a molecular weight of 465.60 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(benzenesulfonyl)-2-methylpyrrol-3-yl]-5-methyl-1,3-thiazol-2-yl]-2-benzylguanidine is sourced from PubChem (CID 15729269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).