3-[4-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-1,3-benzoxazol-2-one

C21H21N3O3S — CID 18270932

IUPAC3-[4-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
SMILESCc1ccccc1/N=C1\SCCN1C(=O)CCCn1c(=O)oc2ccccc21
InChIInChI=1S/C21H21N3O3S/c1-15-7-2-3-8-16(15)22-20-24(13-14-28-20)19(25)11-6-12-23-17-9-4-5-10-18(17)27-21(23)26/h2-5,7-10H,6,11-14H2,1H3/b22-20-
InChIKeyNAAOSHQSVYFGCE-XDOYNYLZSA-N
MW395.48 g/mol
LogP3.95
Rot. Bonds5

About 3-[4-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-1,3-benzoxazol-2-one

3-[4-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-1,3-benzoxazol-2-one (PubChem CID 18270932) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-[4-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[4-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
PubChem CID18270932
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name3-[4-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
SMILESCc1ccccc1/N=C1\SCCN1C(=O)CCCn1c(=O)oc2ccccc21
InChIInChI=1S/C21H21N3O3S/c1-15-7-2-3-8-16(15)22-20-24(13-14-28-20)19(25)11-6-12-23-17-9-4-5-10-18(17)27-21(23)26/h2-5,7-10H,6,11-14H2,1H3/b22-20-
InChIKeyNAAOSHQSVYFGCE-XDOYNYLZSA-N
XLogP3.95
TPSA67.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[3-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-oxopropyl]benzimidazol-2-one
CID 16592435
3-[3-oxo-3-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propyl]-1,3-benzoxazol-2-one
CID 16561104
10-[2-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]acridin-9-one
CID 16605495
3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801664
3-[4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one
CID 7964146
3-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 30035276
3-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 95348365
3-[4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 9022789
4-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18110295
3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one
CID 18170258
3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
N-(2,3-dimethylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 3163772

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[4-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-1,3-benzoxazol-2-one (CID 18270932) is 3-[4-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[4-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[4-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-1,3-benzoxazol-2-one is Cc1ccccc1/N=C1\SCCN1C(=O)CCCn1c(=O)oc2ccccc21.
What is the InChIKey of 3-[4-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-1,3-benzoxazol-2-one?
The InChIKey is NAAOSHQSVYFGCE-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-15-7-2-3-8-16(15)22-20-24(13-14-28-20)19(25)11-6-12-23-17-9-4-5-10-18(17)27-21(23)26/h2-5,7-10H,6,11-14H2,1H3/b22-20-.
What are the key properties of 3-[4-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-1,3-benzoxazol-2-one?
3-[4-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-1,3-benzoxazol-2-one has a molecular weight of 395.48 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 18270932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).