1-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(4-nitrophenoxy)ethanone

C18H17N3O4S — CID 18226084

IUPAC1-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(4-nitrophenoxy)ethanone
SMILESCc1ccccc1/N=C1\SCCN1C(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O4S/c1-13-4-2-3-5-16(13)19-18-20(10-11-26-18)17(22)12-25-15-8-6-14(7-9-15)21(23)24/h2-9H,10-12H2,1H3/b19-18-
InChIKeyQZSLQFYGUYPGJN-HNENSFHCSA-N
MW371.42 g/mol
LogP3.55
Rot. Bonds5

About 1-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(4-nitrophenoxy)ethanone

1-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(4-nitrophenoxy)ethanone (PubChem CID 18226084) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 1-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(4-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(4-nitrophenoxy)ethanone
PubChem CID18226084
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name1-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(4-nitrophenoxy)ethanone
SMILESCc1ccccc1/N=C1\SCCN1C(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O4S/c1-13-4-2-3-5-16(13)19-18-20(10-11-26-18)17(22)12-25-15-8-6-14(7-9-15)21(23)24/h2-9H,10-12H2,1H3/b19-18-
InChIKeyQZSLQFYGUYPGJN-HNENSFHCSA-N
XLogP3.55
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 8746600
1-methyl-3-[3-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-oxopropyl]benzimidazol-2-one
CID 16592435
10-[2-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]acridin-9-one
CID 16605495
N-(2-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 2787243
1-[2-(2-chlorophenyl)imino-1,3-thiazinan-3-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 18286293
3-[4-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 18270932
2-(4-chloro-2-methylphenoxy)-1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone
CID 7924117
1-[4-[2-(2-hydroxyphenoxy)acetyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 4739756
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 39566306
3,3-dimethyl-1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-one
CID 18316134
2-methyl-1-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 36561188
5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid
CID 4739751

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(4-nitrophenoxy)ethanone?
The IUPAC name of 1-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(4-nitrophenoxy)ethanone (CID 18226084) is 1-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(4-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(4-nitrophenoxy)ethanone?
The canonical SMILES for 1-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(4-nitrophenoxy)ethanone is Cc1ccccc1/N=C1\SCCN1C(=O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(4-nitrophenoxy)ethanone?
The InChIKey is QZSLQFYGUYPGJN-HNENSFHCSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-13-4-2-3-5-16(13)19-18-20(10-11-26-18)17(22)12-25-15-8-6-14(7-9-15)21(23)24/h2-9H,10-12H2,1H3/b19-18-.
What are the key properties of 1-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(4-nitrophenoxy)ethanone?
1-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(4-nitrophenoxy)ethanone has a molecular weight of 371.42 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(4-nitrophenoxy)ethanone is sourced from PubChem (CID 18226084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).