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

C21H27N3O6S — CID 58308313

IUPAC[4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
SMILESCCOc1ccc(C(=O)c2cnn(C)c2OC(C)=O)c(OC)c1N=S1(=O)CCCCC1
InChIInChI=1S/C21H27N3O6S/c1-5-29-17-10-9-15(19(26)16-13-22-24(3)21(16)30-14(2)25)20(28-4)18(17)23-31(27)11-7-6-8-12-31/h9-10,13H,5-8,11-12H2,1-4H3
InChIKeyRXRMSCRCSBHTJY-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.27
Rot. Bonds7

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

[4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate (PubChem CID 58308313) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is [4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
PubChem CID58308313
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Name[4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
SMILESCCOc1ccc(C(=O)c2cnn(C)c2OC(C)=O)c(OC)c1N=S1(=O)CCCCC1
InChIInChI=1S/C21H27N3O6S/c1-5-29-17-10-9-15(19(26)16-13-22-24(3)21(16)30-14(2)25)20(28-4)18(17)23-31(27)11-7-6-8-12-31/h9-10,13H,5-8,11-12H2,1-4H3
InChIKeyRXRMSCRCSBHTJY-UHFFFAOYSA-N
XLogP3.27
TPSA109.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate?
The IUPAC name of [4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate (CID 58308313) is [4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate.
What is the SMILES notation for [4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate?
The canonical SMILES for [4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate is CCOc1ccc(C(=O)c2cnn(C)c2OC(C)=O)c(OC)c1N=S1(=O)CCCCC1.
What is the InChIKey of [4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate?
The InChIKey is RXRMSCRCSBHTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-5-29-17-10-9-15(19(26)16-13-22-24(3)21(16)30-14(2)25)20(28-4)18(17)23-31(27)11-7-6-8-12-31/h9-10,13H,5-8,11-12H2,1-4H3.
What are the key properties of [4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate?
[4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate has a molecular weight of 449.53 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-ethoxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate is sourced from PubChem (CID 58308313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).