[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3-methyl-1-benzofuran-2-yl)methanone

C20H17ClN2O2S — CID 7924091

IUPAC[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(Cl)cccc1/N=C1\SCCN1C(=O)c1oc2ccccc2c1C
InChIInChI=1S/C20H17ClN2O2S/c1-12-14-6-3-4-9-17(14)25-18(12)19(24)23-10-11-26-20(23)22-16-8-5-7-15(21)13(16)2/h3-9H,10-11H2,1-2H3/b22-20-
InChIKeyKRXBYXMABVCXHX-XDOYNYLZSA-N
MW384.89 g/mol
LogP5.58
Rot. Bonds2

About [2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3-methyl-1-benzofuran-2-yl)methanone

[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 7924091) has the molecular formula C20H17ClN2O2S and a molecular weight of 384.89 g/mol. Its IUPAC name is [2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3-methyl-1-benzofuran-2-yl)methanone
PubChem CID7924091
Molecular FormulaC20H17ClN2O2S
Molecular Weight384.89 g/mol
Exact Mass384.07
IUPAC Name[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(Cl)cccc1/N=C1\SCCN1C(=O)c1oc2ccccc2c1C
InChIInChI=1S/C20H17ClN2O2S/c1-12-14-6-3-4-9-17(14)25-18(12)19(24)23-10-11-26-20(23)22-16-8-5-7-15(21)13(16)2/h3-9H,10-11H2,1-2H3/b22-20-
InChIKeyKRXBYXMABVCXHX-XDOYNYLZSA-N
XLogP5.58
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.89
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3-methyl-1-benzofuran-2-yl)methanone (CID 7924091) is [2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3-methyl-1-benzofuran-2-yl)methanone is Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)c1oc2ccccc2c1C.
What is the InChIKey of [2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is KRXBYXMABVCXHX-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H17ClN2O2S/c1-12-14-6-3-4-9-17(14)25-18(12)19(24)23-10-11-26-20(23)22-16-8-5-7-15(21)13(16)2/h3-9H,10-11H2,1-2H3/b22-20-.
What are the key properties of [2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 384.89 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-(3-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 7924091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).