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

C22H26ClN3O6S2 — CID 58308250

IUPACmethyl 3-chloro-4-(1-methyl-5-propylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
SMILESCCCSC(=O)Oc1c(C(=O)c2ccc(C(=O)OC)c(N=S3(=O)CCCCC3)c2Cl)cnn1C
InChIInChI=1S/C22H26ClN3O6S2/c1-4-10-33-22(29)32-20-16(13-24-26(20)2)19(27)14-8-9-15(21(28)31-3)18(17(14)23)25-34(30)11-6-5-7-12-34/h8-9,13H,4-7,10-12H2,1-3H3
InChIKeyLXUBJORPRXHSMW-UHFFFAOYSA-N
MW528.05 g/mol
LogP5.02
Rot. Bonds7

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

methyl 3-chloro-4-(1-methyl-5-propylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate (PubChem CID 58308250) 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-propylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-(1-methyl-5-propylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
PubChem CID58308250
Molecular FormulaC22H26ClN3O6S2
Molecular Weight528.05 g/mol
Exact Mass527.10
IUPAC Namemethyl 3-chloro-4-(1-methyl-5-propylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
SMILESCCCSC(=O)Oc1c(C(=O)c2ccc(C(=O)OC)c(N=S3(=O)CCCCC3)c2Cl)cnn1C
InChIInChI=1S/C22H26ClN3O6S2/c1-4-10-33-22(29)32-20-16(13-24-26(20)2)19(27)14-8-9-15(21(28)31-3)18(17(14)23)25-34(30)11-6-5-7-12-34/h8-9,13H,4-7,10-12H2,1-3H3
InChIKeyLXUBJORPRXHSMW-UHFFFAOYSA-N
XLogP5.02
TPSA116.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.05
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 3-chloro-4-(1-methyl-5-propylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate with MolForge

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Related Compounds

[4-[2-Chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
CID 58308299
Methyl 3-chloro-4-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308399
[4-[2-Chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methylpyrazol-3-yl] methylsulfanylformate
CID 88936064
Methyl 3-chloro-4-[5-(1-ethoxycarbonyloxyethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308220
Ethyl 3-chloro-4-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308228
[4-[2-Chloro-4-(2-methoxyethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
CID 58308232
Methyl 3-methyl-4-(1-methyl-5-methylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308243
1-[4-[2-Chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxyethyl ethyl carbonate
CID 58308244
[4-[2-Chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate
CID 58308256
Methyl 3-chloro-4-[5-(methoxymethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308283
[1-Methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]pyrazol-5-yl] acetate
CID 58308286
[4-[2-Chloro-4-methoxy-3-[(methyl-oxo-propan-2-yl-lambda6-sulfanylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
CID 58308287

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-(1-methyl-5-propylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate?
The IUPAC name of methyl 3-chloro-4-(1-methyl-5-propylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate (CID 58308250) is methyl 3-chloro-4-(1-methyl-5-propylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate.
What is the SMILES notation for methyl 3-chloro-4-(1-methyl-5-propylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate?
The canonical SMILES for methyl 3-chloro-4-(1-methyl-5-propylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate is CCCSC(=O)Oc1c(C(=O)c2ccc(C(=O)OC)c(N=S3(=O)CCCCC3)c2Cl)cnn1C.
What is the InChIKey of methyl 3-chloro-4-(1-methyl-5-propylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate?
The InChIKey is LXUBJORPRXHSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O6S2/c1-4-10-33-22(29)32-20-16(13-24-26(20)2)19(27)14-8-9-15(21(28)31-3)18(17(14)23)25-34(30)11-6-5-7-12-34/h8-9,13H,4-7,10-12H2,1-3H3.
What are the key properties of methyl 3-chloro-4-(1-methyl-5-propylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate?
methyl 3-chloro-4-(1-methyl-5-propylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate has a molecular weight of 528.05 g/mol, XLogP of 5.02, 7 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-propylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate is sourced from PubChem (CID 58308250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).