1-(3-chloro-4-fluorophenyl)-3-(5-pyrrolidin-1-yl-2,1,3-benzothiadiazol-4-yl)urea

C17H15ClFN5OS — CID 46377429

IUPAC1-(3-chloro-4-fluorophenyl)-3-(5-pyrrolidin-1-yl-2,1,3-benzothiadiazol-4-yl)urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)Nc1c(N2CCCC2)ccc2nsnc12
InChIInChI=1S/C17H15ClFN5OS/c18-11-9-10(3-4-12(11)19)20-17(25)21-16-14(24-7-1-2-8-24)6-5-13-15(16)23-26-22-13/h3-6,9H,1-2,7-8H2,(H2,20,21,25)
InChIKeyWWZPDFRBWDHJAX-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.73
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-(5-pyrrolidin-1-yl-2,1,3-benzothiadiazol-4-yl)urea

1-(3-chloro-4-fluorophenyl)-3-(5-pyrrolidin-1-yl-2,1,3-benzothiadiazol-4-yl)urea (PubChem CID 46377429) has the molecular formula C17H15ClFN5OS and a molecular weight of 391.86 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(5-pyrrolidin-1-yl-2,1,3-benzothiadiazol-4-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(5-pyrrolidin-1-yl-2,1,3-benzothiadiazol-4-yl)urea
PubChem CID46377429
Molecular FormulaC17H15ClFN5OS
Molecular Weight391.86 g/mol
Exact Mass391.07
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(5-pyrrolidin-1-yl-2,1,3-benzothiadiazol-4-yl)urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)Nc1c(N2CCCC2)ccc2nsnc12
InChIInChI=1S/C17H15ClFN5OS/c18-11-9-10(3-4-12(11)19)20-17(25)21-16-14(24-7-1-2-8-24)6-5-13-15(16)23-26-22-13/h3-6,9H,1-2,7-8H2,(H2,20,21,25)
InChIKeyWWZPDFRBWDHJAX-UHFFFAOYSA-N
XLogP4.73
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(5-pyrrolidin-1-yl-2,1,3-benzothiadiazol-4-yl)urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(5-pyrrolidin-1-yl-2,1,3-benzothiadiazol-4-yl)urea (CID 46377429) is 1-(3-chloro-4-fluorophenyl)-3-(5-pyrrolidin-1-yl-2,1,3-benzothiadiazol-4-yl)urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(5-pyrrolidin-1-yl-2,1,3-benzothiadiazol-4-yl)urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(5-pyrrolidin-1-yl-2,1,3-benzothiadiazol-4-yl)urea is O=C(Nc1ccc(F)c(Cl)c1)Nc1c(N2CCCC2)ccc2nsnc12.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(5-pyrrolidin-1-yl-2,1,3-benzothiadiazol-4-yl)urea?
The InChIKey is WWZPDFRBWDHJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5OS/c18-11-9-10(3-4-12(11)19)20-17(25)21-16-14(24-7-1-2-8-24)6-5-13-15(16)23-26-22-13/h3-6,9H,1-2,7-8H2,(H2,20,21,25).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(5-pyrrolidin-1-yl-2,1,3-benzothiadiazol-4-yl)urea?
1-(3-chloro-4-fluorophenyl)-3-(5-pyrrolidin-1-yl-2,1,3-benzothiadiazol-4-yl)urea has a molecular weight of 391.86 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(5-pyrrolidin-1-yl-2,1,3-benzothiadiazol-4-yl)urea is sourced from PubChem (CID 46377429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).