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

C23H28ClN3O8S — CID 58308220

IUPACmethyl 3-chloro-4-[5-(1-ethoxycarbonyloxyethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
SMILESCCOC(=O)OC(C)Oc1c(C(=O)c2ccc(C(=O)OC)c(N=S3(=O)CCCCC3)c2Cl)cnn1C
InChIInChI=1S/C23H28ClN3O8S/c1-5-33-23(30)35-14(2)34-21-17(13-25-27(21)3)20(28)15-9-10-16(22(29)32-4)19(18(15)24)26-36(31)11-7-6-8-12-36/h9-10,13-14H,5-8,11-12H2,1-4H3
InChIKeyXDCWEAALJSOSRJ-UHFFFAOYSA-N
MW542.01 g/mol
LogP4.27
Rot. Bonds8

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

methyl 3-chloro-4-[5-(1-ethoxycarbonyloxyethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate (PubChem CID 58308220) has the molecular formula C23H28ClN3O8S and a molecular weight of 542.01 g/mol. Its IUPAC name is methyl 3-chloro-4-[5-(1-ethoxycarbonyloxyethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[5-(1-ethoxycarbonyloxyethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
PubChem CID58308220
Molecular FormulaC23H28ClN3O8S
Molecular Weight542.01 g/mol
Exact Mass541.13
IUPAC Namemethyl 3-chloro-4-[5-(1-ethoxycarbonyloxyethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
SMILESCCOC(=O)OC(C)Oc1c(C(=O)c2ccc(C(=O)OC)c(N=S3(=O)CCCCC3)c2Cl)cnn1C
InChIInChI=1S/C23H28ClN3O8S/c1-5-33-23(30)35-14(2)34-21-17(13-25-27(21)3)20(28)15-9-10-16(22(29)32-4)19(18(15)24)26-36(31)11-7-6-8-12-36/h9-10,13-14H,5-8,11-12H2,1-4H3
InChIKeyXDCWEAALJSOSRJ-UHFFFAOYSA-N
XLogP4.27
TPSA135.38 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.01
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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
[2-Chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrazol-4-yl]methanone
CID 58308434
[2-Chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methanone
CID 58308454
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
Methyl 3-chloro-4-(1-methyl-5-propylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308250
[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
[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-[5-(1-ethoxycarbonyloxyethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate?
The IUPAC name of methyl 3-chloro-4-[5-(1-ethoxycarbonyloxyethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate (CID 58308220) is methyl 3-chloro-4-[5-(1-ethoxycarbonyloxyethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[5-(1-ethoxycarbonyloxyethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate?
The canonical SMILES for methyl 3-chloro-4-[5-(1-ethoxycarbonyloxyethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate is CCOC(=O)OC(C)Oc1c(C(=O)c2ccc(C(=O)OC)c(N=S3(=O)CCCCC3)c2Cl)cnn1C.
What is the InChIKey of methyl 3-chloro-4-[5-(1-ethoxycarbonyloxyethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate?
The InChIKey is XDCWEAALJSOSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O8S/c1-5-33-23(30)35-14(2)34-21-17(13-25-27(21)3)20(28)15-9-10-16(22(29)32-4)19(18(15)24)26-36(31)11-7-6-8-12-36/h9-10,13-14H,5-8,11-12H2,1-4H3.
What are the key properties of methyl 3-chloro-4-[5-(1-ethoxycarbonyloxyethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate?
methyl 3-chloro-4-[5-(1-ethoxycarbonyloxyethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate has a molecular weight of 542.01 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[5-(1-ethoxycarbonyloxyethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate is sourced from PubChem (CID 58308220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).