1-[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxyethyl ethyl carbonate

C22H28ClN3O7S — CID 58308244

IUPAC1-[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxyethyl ethyl carbonate
SMILESCCOC(=O)OC(C)Oc1c(C(=O)c2ccc(OC)c(N=S3(=O)CCCCC3)c2Cl)cnn1C
InChIInChI=1S/C22H28ClN3O7S/c1-5-31-22(28)33-14(2)32-21-16(13-24-26(21)3)20(27)15-9-10-17(30-4)19(18(15)23)25-34(29)11-7-6-8-12-34/h9-10,13-14H,5-8,11-12H2,1-4H3
InChIKeyXSTZEEJFFJFJLL-UHFFFAOYSA-N
MW514.00 g/mol
LogP4.49
Rot. Bonds8

About 1-[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxyethyl ethyl carbonate

1-[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxyethyl ethyl carbonate (PubChem CID 58308244) has the molecular formula C22H28ClN3O7S and a molecular weight of 514.00 g/mol. Its IUPAC name is 1-[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxyethyl ethyl carbonate.

Molecular Properties

Compound Name1-[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxyethyl ethyl carbonate
PubChem CID58308244
Molecular FormulaC22H28ClN3O7S
Molecular Weight514.00 g/mol
Exact Mass513.13
IUPAC Name1-[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxyethyl ethyl carbonate
SMILESCCOC(=O)OC(C)Oc1c(C(=O)c2ccc(OC)c(N=S3(=O)CCCCC3)c2Cl)cnn1C
InChIInChI=1S/C22H28ClN3O7S/c1-5-31-22(28)33-14(2)32-21-16(13-24-26(21)3)20(27)15-9-10-17(30-4)19(18(15)23)25-34(29)11-7-6-8-12-34/h9-10,13-14H,5-8,11-12H2,1-4H3
InChIKeyXSTZEEJFFJFJLL-UHFFFAOYSA-N
XLogP4.49
TPSA118.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.00
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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
[2-Chloro-3-[(1-oxothian-1-ylidene)amino]-4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308456
[2-Chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308477
[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
[4-[2-Chloro-4-(2-methoxyethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
CID 58308232
[2-Chloro-4-methoxy-3-[(methyl-oxo-phenyl-lambda6-sulfanylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308249
Methyl 3-chloro-4-(1-methyl-5-propylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308250
[3-[(Benzyl-methyl-oxo-lambda6-sulfanylidene)amino]-2-chloro-4-methoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308255

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxyethyl ethyl carbonate?
The IUPAC name of 1-[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxyethyl ethyl carbonate (CID 58308244) is 1-[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxyethyl ethyl carbonate.
What is the SMILES notation for 1-[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxyethyl ethyl carbonate?
The canonical SMILES for 1-[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxyethyl ethyl carbonate is CCOC(=O)OC(C)Oc1c(C(=O)c2ccc(OC)c(N=S3(=O)CCCCC3)c2Cl)cnn1C.
What is the InChIKey of 1-[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxyethyl ethyl carbonate?
The InChIKey is XSTZEEJFFJFJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O7S/c1-5-31-22(28)33-14(2)32-21-16(13-24-26(21)3)20(27)15-9-10-17(30-4)19(18(15)23)25-34(29)11-7-6-8-12-34/h9-10,13-14H,5-8,11-12H2,1-4H3.
What are the key properties of 1-[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxyethyl ethyl carbonate?
1-[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxyethyl ethyl carbonate has a molecular weight of 514.00 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxyethyl ethyl carbonate is sourced from PubChem (CID 58308244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).