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

C22H26ClN3O6S2 — CID 58308323

IUPACmethyl 3-chloro-4-(1-methyl-5-propan-2-ylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
SMILESCOC(=O)c1ccc(C(=O)c2cnn(C)c2OC(=O)SC(C)C)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C22H26ClN3O6S2/c1-13(2)33-22(29)32-20-16(12-24-26(20)3)19(27)14-8-9-15(21(28)31-4)18(17(14)23)25-34(30)10-6-5-7-11-34/h8-9,12-13H,5-7,10-11H2,1-4H3
InChIKeyMSLCWSAHBDEQHP-UHFFFAOYSA-N
MW528.05 g/mol
LogP5.01
Rot. Bonds6

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

methyl 3-chloro-4-(1-methyl-5-propan-2-ylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate (PubChem CID 58308323) has the molecular formula C22H26ClN3O6S2 and a molecular weight of 528.05 g/mol. Its IUPAC name is methyl 3-chloro-4-(1-methyl-5-propan-2-ylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-(1-methyl-5-propan-2-ylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
PubChem CID58308323
Molecular FormulaC22H26ClN3O6S2
Molecular Weight528.05 g/mol
Exact Mass527.10
IUPAC Namemethyl 3-chloro-4-(1-methyl-5-propan-2-ylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
SMILESCOC(=O)c1ccc(C(=O)c2cnn(C)c2OC(=O)SC(C)C)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C22H26ClN3O6S2/c1-13(2)33-22(29)32-20-16(12-24-26(20)3)19(27)14-8-9-15(21(28)31-4)18(17(14)23)25-34(30)10-6-5-7-11-34/h8-9,12-13H,5-7,10-11H2,1-4H3
InChIKeyMSLCWSAHBDEQHP-UHFFFAOYSA-N
XLogP5.01
TPSA116.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.05
LogP ≤ 55.01
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-propan-2-ylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate?
The IUPAC name of methyl 3-chloro-4-(1-methyl-5-propan-2-ylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate (CID 58308323) is methyl 3-chloro-4-(1-methyl-5-propan-2-ylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate.
What is the SMILES notation for methyl 3-chloro-4-(1-methyl-5-propan-2-ylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate?
The canonical SMILES for methyl 3-chloro-4-(1-methyl-5-propan-2-ylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate is COC(=O)c1ccc(C(=O)c2cnn(C)c2OC(=O)SC(C)C)c(Cl)c1N=S1(=O)CCCCC1.
What is the InChIKey of methyl 3-chloro-4-(1-methyl-5-propan-2-ylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate?
The InChIKey is MSLCWSAHBDEQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O6S2/c1-13(2)33-22(29)32-20-16(12-24-26(20)3)19(27)14-8-9-15(21(28)31-4)18(17(14)23)25-34(30)10-6-5-7-11-34/h8-9,12-13H,5-7,10-11H2,1-4H3.
What are the key properties of methyl 3-chloro-4-(1-methyl-5-propan-2-ylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate?
methyl 3-chloro-4-(1-methyl-5-propan-2-ylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate has a molecular weight of 528.05 g/mol, XLogP of 5.01, 6 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-propan-2-ylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate is sourced from PubChem (CID 58308323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).