[4-[2-chloro-4-(2-methoxyethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate

C21H26ClN3O6S — CID 58308232

IUPAC[4-[2-chloro-4-(2-methoxyethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
SMILESCOCCOc1ccc(C(=O)c2cnn(C)c2OC(C)=O)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C21H26ClN3O6S/c1-14(26)31-21-16(13-23-25(21)2)20(27)15-7-8-17(30-10-9-29-3)19(18(15)22)24-32(28)11-5-4-6-12-32/h7-8,13H,4-6,9-12H2,1-3H3
InChIKeyOENQCQNKICDRBG-UHFFFAOYSA-N
MW483.97 g/mol
LogP3.54
Rot. Bonds8

About [4-[2-chloro-4-(2-methoxyethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate

[4-[2-chloro-4-(2-methoxyethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate (PubChem CID 58308232) has the molecular formula C21H26ClN3O6S and a molecular weight of 483.97 g/mol. Its IUPAC name is [4-[2-chloro-4-(2-methoxyethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[2-chloro-4-(2-methoxyethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
PubChem CID58308232
Molecular FormulaC21H26ClN3O6S
Molecular Weight483.97 g/mol
Exact Mass483.12
IUPAC Name[4-[2-chloro-4-(2-methoxyethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
SMILESCOCCOc1ccc(C(=O)c2cnn(C)c2OC(C)=O)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C21H26ClN3O6S/c1-14(26)31-21-16(13-23-25(21)2)20(27)15-7-8-17(30-10-9-29-3)19(18(15)22)24-32(28)11-5-4-6-12-32/h7-8,13H,4-6,9-12H2,1-3H3
InChIKeyOENQCQNKICDRBG-UHFFFAOYSA-N
XLogP3.54
TPSA109.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.97
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-4-(2-methoxyethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate?
The IUPAC name of [4-[2-chloro-4-(2-methoxyethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate (CID 58308232) is [4-[2-chloro-4-(2-methoxyethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate.
What is the SMILES notation for [4-[2-chloro-4-(2-methoxyethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate?
The canonical SMILES for [4-[2-chloro-4-(2-methoxyethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate is COCCOc1ccc(C(=O)c2cnn(C)c2OC(C)=O)c(Cl)c1N=S1(=O)CCCCC1.
What is the InChIKey of [4-[2-chloro-4-(2-methoxyethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate?
The InChIKey is OENQCQNKICDRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O6S/c1-14(26)31-21-16(13-23-25(21)2)20(27)15-7-8-17(30-10-9-29-3)19(18(15)22)24-32(28)11-5-4-6-12-32/h7-8,13H,4-6,9-12H2,1-3H3.
What are the key properties of [4-[2-chloro-4-(2-methoxyethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate?
[4-[2-chloro-4-(2-methoxyethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate has a molecular weight of 483.97 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-4-(2-methoxyethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate is sourced from PubChem (CID 58308232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).