1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea

C19H17N5O3S2 — CID 23627029

IUPAC1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)NCc3ncc(-c4ccccc4)[nH]3)sc2c1
InChIInChI=1S/C19H17N5O3S2/c1-29(26,27)13-7-8-14-16(9-13)28-19(23-14)24-18(25)21-11-17-20-10-15(22-17)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,20,22)(H2,21,23,24,25)
InChIKeyKLRFOLXMDIPPKI-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.41
Rot. Bonds5

About 1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea

1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea (PubChem CID 23627029) has the molecular formula C19H17N5O3S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea
PubChem CID23627029
Molecular FormulaC19H17N5O3S2
Molecular Weight427.51 g/mol
Exact Mass427.08
IUPAC Name1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)NCc3ncc(-c4ccccc4)[nH]3)sc2c1
InChIInChI=1S/C19H17N5O3S2/c1-29(26,27)13-7-8-14-16(9-13)28-19(23-14)24-18(25)21-11-17-20-10-15(22-17)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,20,22)(H2,21,23,24,25)
InChIKeyKLRFOLXMDIPPKI-UHFFFAOYSA-N
XLogP3.41
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea?
The IUPAC name of 1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea (CID 23627029) is 1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea.
What is the SMILES notation for 1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea?
The canonical SMILES for 1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea is CS(=O)(=O)c1ccc2nc(NC(=O)NCc3ncc(-c4ccccc4)[nH]3)sc2c1.
What is the InChIKey of 1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea?
The InChIKey is KLRFOLXMDIPPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S2/c1-29(26,27)13-7-8-14-16(9-13)28-19(23-14)24-18(25)21-11-17-20-10-15(22-17)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,20,22)(H2,21,23,24,25).
What are the key properties of 1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea?
1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea has a molecular weight of 427.51 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea is sourced from PubChem (CID 23627029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).