4-[2-chloro-4-(furan-2-yl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one

C20H20ClN3O4S — CID 58308231

IUPAC4-[2-chloro-4-(furan-2-yl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2ccc(-c3ccco3)c(N=S3(=O)CCCCC3)c2Cl)c1=O
InChIInChI=1S/C20H20ClN3O4S/c1-24-20(26)15(12-22-24)19(25)14-8-7-13(16-6-5-9-28-16)18(17(14)21)23-29(27)10-3-2-4-11-29/h5-9,12,22H,2-4,10-11H2,1H3
InChIKeyFOTDMMSTLIOSGH-UHFFFAOYSA-N
MW433.92 g/mol
LogP4.14
Rot. Bonds4

About 4-[2-chloro-4-(furan-2-yl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one

4-[2-chloro-4-(furan-2-yl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 58308231) has the molecular formula C20H20ClN3O4S and a molecular weight of 433.92 g/mol. Its IUPAC name is 4-[2-chloro-4-(furan-2-yl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-4-(furan-2-yl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID58308231
Molecular FormulaC20H20ClN3O4S
Molecular Weight433.92 g/mol
Exact Mass433.09
IUPAC Name4-[2-chloro-4-(furan-2-yl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2ccc(-c3ccco3)c(N=S3(=O)CCCCC3)c2Cl)c1=O
InChIInChI=1S/C20H20ClN3O4S/c1-24-20(26)15(12-22-24)19(25)14-8-7-13(16-6-5-9-28-16)18(17(14)21)23-29(27)10-3-2-4-11-29/h5-9,12,22H,2-4,10-11H2,1H3
InChIKeyFOTDMMSTLIOSGH-UHFFFAOYSA-N
XLogP4.14
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(furan-2-yl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-4-(furan-2-yl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one (CID 58308231) is 4-[2-chloro-4-(furan-2-yl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-4-(furan-2-yl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-4-(furan-2-yl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one is Cn1[nH]cc(C(=O)c2ccc(-c3ccco3)c(N=S3(=O)CCCCC3)c2Cl)c1=O.
What is the InChIKey of 4-[2-chloro-4-(furan-2-yl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is FOTDMMSTLIOSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4S/c1-24-20(26)15(12-22-24)19(25)14-8-7-13(16-6-5-9-28-16)18(17(14)21)23-29(27)10-3-2-4-11-29/h5-9,12,22H,2-4,10-11H2,1H3.
What are the key properties of 4-[2-chloro-4-(furan-2-yl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
4-[2-chloro-4-(furan-2-yl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 433.92 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(furan-2-yl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 58308231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).