1-[1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea

C26H23N5O3S2 — CID 118950695

IUPAC1-[1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea
SMILESCc1ccccc1S(=O)(=O)NC(=O)NC(Cc1ccccc1)c1nccn1-c1ccc2scnc2c1
InChIInChI=1S/C26H23N5O3S2/c1-18-7-5-6-10-24(18)36(33,34)30-26(32)29-22(15-19-8-3-2-4-9-19)25-27-13-14-31(25)20-11-12-23-21(16-20)28-17-35-23/h2-14,16-17,22H,15H2,1H3,(H2,29,30,32)
InChIKeyKOFHOPYYOGZMKX-UHFFFAOYSA-N
MW517.64 g/mol
LogP4.76
Rot. Bonds7

About 1-[1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea

1-[1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea (PubChem CID 118950695) has the molecular formula C26H23N5O3S2 and a molecular weight of 517.64 g/mol. Its IUPAC name is 1-[1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea
PubChem CID118950695
Molecular FormulaC26H23N5O3S2
Molecular Weight517.64 g/mol
Exact Mass517.12
IUPAC Name1-[1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea
SMILESCc1ccccc1S(=O)(=O)NC(=O)NC(Cc1ccccc1)c1nccn1-c1ccc2scnc2c1
InChIInChI=1S/C26H23N5O3S2/c1-18-7-5-6-10-24(18)36(33,34)30-26(32)29-22(15-19-8-3-2-4-9-19)25-27-13-14-31(25)20-11-12-23-21(16-20)28-17-35-23/h2-14,16-17,22H,15H2,1H3,(H2,29,30,32)
InChIKeyKOFHOPYYOGZMKX-UHFFFAOYSA-N
XLogP4.76
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.64
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea?
The IUPAC name of 1-[1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea (CID 118950695) is 1-[1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea is Cc1ccccc1S(=O)(=O)NC(=O)NC(Cc1ccccc1)c1nccn1-c1ccc2scnc2c1.
What is the InChIKey of 1-[1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea?
The InChIKey is KOFHOPYYOGZMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3S2/c1-18-7-5-6-10-24(18)36(33,34)30-26(32)29-22(15-19-8-3-2-4-9-19)25-27-13-14-31(25)20-11-12-23-21(16-20)28-17-35-23/h2-14,16-17,22H,15H2,1H3,(H2,29,30,32).
What are the key properties of 1-[1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea?
1-[1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea has a molecular weight of 517.64 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea is sourced from PubChem (CID 118950695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).