methyl 3-chloro-4-(1-methyl-5-methylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate

C20H22ClN3O6S2 — CID 58308289

IUPACmethyl 3-chloro-4-(1-methyl-5-methylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
SMILESCOC(=O)c1ccc(C(=O)c2cnn(C)c2OC(=O)SC)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C20H22ClN3O6S2/c1-24-18(30-20(27)31-3)14(11-22-24)17(25)12-7-8-13(19(26)29-2)16(15(12)21)23-32(28)9-5-4-6-10-32/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyHIIBONRKANENBN-UHFFFAOYSA-N
MW500.00 g/mol
LogP4.24
Rot. Bonds5

About methyl 3-chloro-4-(1-methyl-5-methylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate

methyl 3-chloro-4-(1-methyl-5-methylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate (PubChem CID 58308289) has the molecular formula C20H22ClN3O6S2 and a molecular weight of 500.00 g/mol. Its IUPAC name is methyl 3-chloro-4-(1-methyl-5-methylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-(1-methyl-5-methylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
PubChem CID58308289
Molecular FormulaC20H22ClN3O6S2
Molecular Weight500.00 g/mol
Exact Mass499.06
IUPAC Namemethyl 3-chloro-4-(1-methyl-5-methylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
SMILESCOC(=O)c1ccc(C(=O)c2cnn(C)c2OC(=O)SC)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C20H22ClN3O6S2/c1-24-18(30-20(27)31-3)14(11-22-24)17(25)12-7-8-13(19(26)29-2)16(15(12)21)23-32(28)9-5-4-6-10-32/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyHIIBONRKANENBN-UHFFFAOYSA-N
XLogP4.24
TPSA116.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-(1-methyl-5-methylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate?
The IUPAC name of methyl 3-chloro-4-(1-methyl-5-methylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate (CID 58308289) is methyl 3-chloro-4-(1-methyl-5-methylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate.
What is the SMILES notation for methyl 3-chloro-4-(1-methyl-5-methylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate?
The canonical SMILES for methyl 3-chloro-4-(1-methyl-5-methylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate is COC(=O)c1ccc(C(=O)c2cnn(C)c2OC(=O)SC)c(Cl)c1N=S1(=O)CCCCC1.
What is the InChIKey of methyl 3-chloro-4-(1-methyl-5-methylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate?
The InChIKey is HIIBONRKANENBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O6S2/c1-24-18(30-20(27)31-3)14(11-22-24)17(25)12-7-8-13(19(26)29-2)16(15(12)21)23-32(28)9-5-4-6-10-32/h7-8,11H,4-6,9-10H2,1-3H3.
What are the key properties of methyl 3-chloro-4-(1-methyl-5-methylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate?
methyl 3-chloro-4-(1-methyl-5-methylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate has a molecular weight of 500.00 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-(1-methyl-5-methylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate is sourced from PubChem (CID 58308289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).