1-methyl-3-[3-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-oxopropyl]benzimidazol-2-one

C21H22N4O2S — CID 16592435

IUPAC1-methyl-3-[3-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-oxopropyl]benzimidazol-2-one
SMILESCc1ccccc1/N=C1\SCCN1C(=O)CCn1c(=O)n(C)c2ccccc21
InChIInChI=1S/C21H22N4O2S/c1-15-7-3-4-8-16(15)22-20-25(13-14-28-20)19(26)11-12-24-18-10-6-5-9-17(18)23(2)21(24)27/h3-10H,11-14H2,1-2H3/b22-20-
InChIKeyIDPPLPATTPQKHI-XDOYNYLZSA-N
MW394.50 g/mol
LogP3.30
Rot. Bonds4

About 1-methyl-3-[3-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-oxopropyl]benzimidazol-2-one

1-methyl-3-[3-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-oxopropyl]benzimidazol-2-one (PubChem CID 16592435) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-methyl-3-[3-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-oxopropyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-methyl-3-[3-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-oxopropyl]benzimidazol-2-one
PubChem CID16592435
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name1-methyl-3-[3-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-oxopropyl]benzimidazol-2-one
SMILESCc1ccccc1/N=C1\SCCN1C(=O)CCn1c(=O)n(C)c2ccccc21
InChIInChI=1S/C21H22N4O2S/c1-15-7-3-4-8-16(15)22-20-25(13-14-28-20)19(26)11-12-24-18-10-6-5-9-17(18)23(2)21(24)27/h3-10H,11-14H2,1-2H3/b22-20-
InChIKeyIDPPLPATTPQKHI-XDOYNYLZSA-N
XLogP3.30
TPSA59.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-methyl-3-[3-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-oxopropyl]benzimidazol-2-one?
The IUPAC name of 1-methyl-3-[3-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-oxopropyl]benzimidazol-2-one (CID 16592435) is 1-methyl-3-[3-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-oxopropyl]benzimidazol-2-one.
What is the SMILES notation for 1-methyl-3-[3-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-oxopropyl]benzimidazol-2-one?
The canonical SMILES for 1-methyl-3-[3-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-oxopropyl]benzimidazol-2-one is Cc1ccccc1/N=C1\SCCN1C(=O)CCn1c(=O)n(C)c2ccccc21.
What is the InChIKey of 1-methyl-3-[3-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-oxopropyl]benzimidazol-2-one?
The InChIKey is IDPPLPATTPQKHI-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-15-7-3-4-8-16(15)22-20-25(13-14-28-20)19(26)11-12-24-18-10-6-5-9-17(18)23(2)21(24)27/h3-10H,11-14H2,1-2H3/b22-20-.
What are the key properties of 1-methyl-3-[3-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-oxopropyl]benzimidazol-2-one?
1-methyl-3-[3-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-oxopropyl]benzimidazol-2-one has a molecular weight of 394.50 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-oxopropyl]benzimidazol-2-one is sourced from PubChem (CID 16592435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).