1-(2-chloro-4-methylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea

C20H17ClN6O2S2 — CID 50802197

IUPAC1-(2-chloro-4-methylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)c(Cl)c1
InChIInChI=1S/C20H17ClN6O2S2/c1-11-5-6-15(14(21)8-11)23-18(29)24-19-25-26-20(31-19)30-10-13-9-16(28)27-7-3-4-12(2)17(27)22-13/h3-9H,10H2,1-2H3,(H2,23,24,25,29)
InChIKeyJTGHJUAAJGYVJE-UHFFFAOYSA-N
MW472.98 g/mol
LogP4.75
Rot. Bonds5

About 1-(2-chloro-4-methylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea

1-(2-chloro-4-methylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 50802197) has the molecular formula C20H17ClN6O2S2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID50802197
Molecular FormulaC20H17ClN6O2S2
Molecular Weight472.98 g/mol
Exact Mass472.05
IUPAC Name1-(2-chloro-4-methylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)c(Cl)c1
InChIInChI=1S/C20H17ClN6O2S2/c1-11-5-6-15(14(21)8-11)23-18(29)24-19-25-26-20(31-19)30-10-13-9-16(28)27-7-3-4-12(2)17(27)22-13/h3-9H,10H2,1-2H3,(H2,23,24,25,29)
InChIKeyJTGHJUAAJGYVJE-UHFFFAOYSA-N
XLogP4.75
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea (CID 50802197) is 1-(2-chloro-4-methylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is Cc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is JTGHJUAAJGYVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O2S2/c1-11-5-6-15(14(21)8-11)23-18(29)24-19-25-26-20(31-19)30-10-13-9-16(28)27-7-3-4-12(2)17(27)22-13/h3-9H,10H2,1-2H3,(H2,23,24,25,29).
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea?
1-(2-chloro-4-methylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 472.98 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-[5-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 50802197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).