ethyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate

C20H24ClN3O5S — CID 58308303

IUPACethyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
SMILESCCOC(=O)c1ccc(C(=O)c2c[nH]n(CC)c2=O)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C20H24ClN3O5S/c1-3-24-19(26)15(12-22-24)18(25)13-8-9-14(20(27)29-4-2)17(16(13)21)23-30(28)10-6-5-7-11-30/h8-9,12,22H,3-7,10-11H2,1-2H3
InChIKeyBSCVNQRSTUYCRI-UHFFFAOYSA-N
MW453.95 g/mol
LogP3.54
Rot. Bonds6

About ethyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate

ethyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate (PubChem CID 58308303) has the molecular formula C20H24ClN3O5S and a molecular weight of 453.95 g/mol. Its IUPAC name is ethyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
PubChem CID58308303
Molecular FormulaC20H24ClN3O5S
Molecular Weight453.95 g/mol
Exact Mass453.11
IUPAC Nameethyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
SMILESCCOC(=O)c1ccc(C(=O)c2c[nH]n(CC)c2=O)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C20H24ClN3O5S/c1-3-24-19(26)15(12-22-24)18(25)13-8-9-14(20(27)29-4-2)17(16(13)21)23-30(28)10-6-5-7-11-30/h8-9,12,22H,3-7,10-11H2,1-2H3
InChIKeyBSCVNQRSTUYCRI-UHFFFAOYSA-N
XLogP3.54
TPSA110.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate?
The IUPAC name of ethyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate (CID 58308303) is ethyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate.
What is the SMILES notation for ethyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate?
The canonical SMILES for ethyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate is CCOC(=O)c1ccc(C(=O)c2c[nH]n(CC)c2=O)c(Cl)c1N=S1(=O)CCCCC1.
What is the InChIKey of ethyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate?
The InChIKey is BSCVNQRSTUYCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O5S/c1-3-24-19(26)15(12-22-24)18(25)13-8-9-14(20(27)29-4-2)17(16(13)21)23-30(28)10-6-5-7-11-30/h8-9,12,22H,3-7,10-11H2,1-2H3.
What are the key properties of ethyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate?
ethyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate has a molecular weight of 453.95 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate is sourced from PubChem (CID 58308303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).