1-[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]-3-(1-pyridin-2-ylpropan-2-yl)urea

C23H22N4O3S2 — CID 91110886

IUPAC1-[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]-3-(1-pyridin-2-ylpropan-2-yl)urea
SMILESCC(Cc1ccccn1)NC(=O)Nc1nc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2s1
InChIInChI=1S/C23H22N4O3S2/c1-15(12-18-7-3-4-11-24-18)25-22(28)27-23-26-20-10-9-17(14-21(20)31-23)16-6-5-8-19(13-16)32(2,29)30/h3-11,13-15H,12H2,1-2H3,(H2,25,26,27,28)
InChIKeyMSWDKWGMCSXNHH-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.51
Rot. Bonds6

About 1-[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]-3-(1-pyridin-2-ylpropan-2-yl)urea

1-[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]-3-(1-pyridin-2-ylpropan-2-yl)urea (PubChem CID 91110886) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]-3-(1-pyridin-2-ylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]-3-(1-pyridin-2-ylpropan-2-yl)urea
PubChem CID91110886
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC Name1-[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]-3-(1-pyridin-2-ylpropan-2-yl)urea
SMILESCC(Cc1ccccn1)NC(=O)Nc1nc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2s1
InChIInChI=1S/C23H22N4O3S2/c1-15(12-18-7-3-4-11-24-18)25-22(28)27-23-26-20-10-9-17(14-21(20)31-23)16-6-5-8-19(13-16)32(2,29)30/h3-11,13-15H,12H2,1-2H3,(H2,25,26,27,28)
InChIKeyMSWDKWGMCSXNHH-UHFFFAOYSA-N
XLogP4.51
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]-3-(1-pyridin-2-ylpropan-2-yl)urea?
The IUPAC name of 1-[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]-3-(1-pyridin-2-ylpropan-2-yl)urea (CID 91110886) is 1-[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]-3-(1-pyridin-2-ylpropan-2-yl)urea.
What is the SMILES notation for 1-[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]-3-(1-pyridin-2-ylpropan-2-yl)urea?
The canonical SMILES for 1-[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]-3-(1-pyridin-2-ylpropan-2-yl)urea is CC(Cc1ccccn1)NC(=O)Nc1nc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2s1.
What is the InChIKey of 1-[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]-3-(1-pyridin-2-ylpropan-2-yl)urea?
The InChIKey is MSWDKWGMCSXNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-15(12-18-7-3-4-11-24-18)25-22(28)27-23-26-20-10-9-17(14-21(20)31-23)16-6-5-8-19(13-16)32(2,29)30/h3-11,13-15H,12H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 1-[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]-3-(1-pyridin-2-ylpropan-2-yl)urea?
1-[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]-3-(1-pyridin-2-ylpropan-2-yl)urea has a molecular weight of 466.59 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]-3-(1-pyridin-2-ylpropan-2-yl)urea is sourced from PubChem (CID 91110886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).