1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2-chlorophenyl)urea

C19H15ClN4O2S — CID 53188472

IUPAC1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2-chlorophenyl)urea
SMILESO=C(Nc1nc2c(s1)CN(Cc1ccccc1)C2=O)Nc1ccccc1Cl
InChIInChI=1S/C19H15ClN4O2S/c20-13-8-4-5-9-14(13)21-18(26)23-19-22-16-15(27-19)11-24(17(16)25)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,21,22,23,26)
InChIKeySKGBJXHYYJDSKV-UHFFFAOYSA-N
MW398.88 g/mol
LogP4.60
Rot. Bonds4

About 1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2-chlorophenyl)urea

1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2-chlorophenyl)urea (PubChem CID 53188472) has the molecular formula C19H15ClN4O2S and a molecular weight of 398.88 g/mol. Its IUPAC name is 1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2-chlorophenyl)urea.

Molecular Properties

Compound Name1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2-chlorophenyl)urea
PubChem CID53188472
Molecular FormulaC19H15ClN4O2S
Molecular Weight398.88 g/mol
Exact Mass398.06
IUPAC Name1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2-chlorophenyl)urea
SMILESO=C(Nc1nc2c(s1)CN(Cc1ccccc1)C2=O)Nc1ccccc1Cl
InChIInChI=1S/C19H15ClN4O2S/c20-13-8-4-5-9-14(13)21-18(26)23-19-22-16-15(27-19)11-24(17(16)25)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,21,22,23,26)
InChIKeySKGBJXHYYJDSKV-UHFFFAOYSA-N
XLogP4.60
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2-chlorophenyl)urea?
The IUPAC name of 1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2-chlorophenyl)urea (CID 53188472) is 1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2-chlorophenyl)urea.
What is the SMILES notation for 1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2-chlorophenyl)urea?
The canonical SMILES for 1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2-chlorophenyl)urea is O=C(Nc1nc2c(s1)CN(Cc1ccccc1)C2=O)Nc1ccccc1Cl.
What is the InChIKey of 1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2-chlorophenyl)urea?
The InChIKey is SKGBJXHYYJDSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2S/c20-13-8-4-5-9-14(13)21-18(26)23-19-22-16-15(27-19)11-24(17(16)25)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,21,22,23,26).
What are the key properties of 1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2-chlorophenyl)urea?
1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2-chlorophenyl)urea has a molecular weight of 398.88 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzyl-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-(2-chlorophenyl)urea is sourced from PubChem (CID 53188472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).