2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide

C16H13ClN4O2S2 — CID 135952728

IUPAC2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1)Nc1nccs1
InChIInChI=1S/C16H13ClN4O2S2/c17-11-3-1-2-10(6-11)9-25-16-19-12(8-14(23)21-16)7-13(22)20-15-18-4-5-24-15/h1-6,8H,7,9H2,(H,18,20,22)(H,19,21,23)
InChIKeyPHQASPVREXVAJX-UHFFFAOYSA-N
MW392.89 g/mol
LogP3.35
Rot. Bonds6

About 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 135952728) has the molecular formula C16H13ClN4O2S2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID135952728
Molecular FormulaC16H13ClN4O2S2
Molecular Weight392.89 g/mol
Exact Mass392.02
IUPAC Name2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1)Nc1nccs1
InChIInChI=1S/C16H13ClN4O2S2/c17-11-3-1-2-10(6-11)9-25-16-19-12(8-14(23)21-16)7-13(22)20-15-18-4-5-24-15/h1-6,8H,7,9H2,(H,18,20,22)(H,19,21,23)
InChIKeyPHQASPVREXVAJX-UHFFFAOYSA-N
XLogP3.35
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 135952728) is 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C(Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1)Nc1nccs1.
What is the InChIKey of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is PHQASPVREXVAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2S2/c17-11-3-1-2-10(6-11)9-25-16-19-12(8-14(23)21-16)7-13(22)20-15-18-4-5-24-15/h1-6,8H,7,9H2,(H,18,20,22)(H,19,21,23).
What are the key properties of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 392.89 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 135952728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).