2-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone

C17H14ClN5OS2 — CID 58154324

IUPAC2-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone
SMILESO=C(Cc1ccc(Sc2nc(Cl)cc(Nc3ncns3)n2)cc1)C1CC1
InChIInChI=1S/C17H14ClN5OS2/c18-14-8-15(22-16-19-9-20-26-16)23-17(21-14)25-12-5-1-10(2-6-12)7-13(24)11-3-4-11/h1-2,5-6,8-9,11H,3-4,7H2,(H,19,20,21,22,23)
InChIKeyUZXOAWRAHPJOSI-UHFFFAOYSA-N
MW403.92 g/mol
LogP4.40
Rot. Bonds7

About 2-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone

2-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone (PubChem CID 58154324) has the molecular formula C17H14ClN5OS2 and a molecular weight of 403.92 g/mol. Its IUPAC name is 2-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone.

Molecular Properties

Compound Name2-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone
PubChem CID58154324
Molecular FormulaC17H14ClN5OS2
Molecular Weight403.92 g/mol
Exact Mass403.03
IUPAC Name2-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone
SMILESO=C(Cc1ccc(Sc2nc(Cl)cc(Nc3ncns3)n2)cc1)C1CC1
InChIInChI=1S/C17H14ClN5OS2/c18-14-8-15(22-16-19-9-20-26-16)23-17(21-14)25-12-5-1-10(2-6-12)7-13(24)11-3-4-11/h1-2,5-6,8-9,11H,3-4,7H2,(H,19,20,21,22,23)
InChIKeyUZXOAWRAHPJOSI-UHFFFAOYSA-N
XLogP4.40
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.92
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone?
The IUPAC name of 2-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone (CID 58154324) is 2-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone.
What is the SMILES notation for 2-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone?
The canonical SMILES for 2-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone is O=C(Cc1ccc(Sc2nc(Cl)cc(Nc3ncns3)n2)cc1)C1CC1.
What is the InChIKey of 2-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone?
The InChIKey is UZXOAWRAHPJOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5OS2/c18-14-8-15(22-16-19-9-20-26-16)23-17(21-14)25-12-5-1-10(2-6-12)7-13(24)11-3-4-11/h1-2,5-6,8-9,11H,3-4,7H2,(H,19,20,21,22,23).
What are the key properties of 2-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone?
2-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone has a molecular weight of 403.92 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone is sourced from PubChem (CID 58154324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).