3-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one

C19H17N3O2S2 — CID 155580514

IUPAC3-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCc1nc2ccccc2s1
InChIInChI=1S/C19H17N3O2S2/c1-12-6-7-13(15(8-12)22-18(23)11-25-19(22)20)9-24-10-17-21-14-4-2-3-5-16(14)26-17/h2-8,20H,9-11H2,1H3/b20-19-
InChIKeyCMPHZRNQVRDDLH-VXPUYCOJSA-N
MW383.50 g/mol
LogP4.34
Rot. Bonds5

About 3-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one

3-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one (PubChem CID 155580514) has the molecular formula C19H17N3O2S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 3-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
PubChem CID155580514
Molecular FormulaC19H17N3O2S2
Molecular Weight383.50 g/mol
Exact Mass383.08
IUPAC Name3-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCc1nc2ccccc2s1
InChIInChI=1S/C19H17N3O2S2/c1-12-6-7-13(15(8-12)22-18(23)11-25-19(22)20)9-24-10-17-21-14-4-2-3-5-16(14)26-17/h2-8,20H,9-11H2,1H3/b20-19-
InChIKeyCMPHZRNQVRDDLH-VXPUYCOJSA-N
XLogP4.34
TPSA66.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(2-chloro-2-fluoropropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
CID 155581404
N-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-chloroacetamide
CID 155581512
N'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-2-(2,4-dimethylanilino)acetohydrazide
CID 9273392
2-imino-3-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazolidin-4-one
CID 4976358
2-imino-3-(5-methoxy-2-propylphenyl)-1,3-thiazolidin-4-one
CID 154675697
N'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-2-(3,5-dimethylpyrazol-1-yl)acetohydrazide
CID 9425052
1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
CID 60604347
2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid
CID 60652782
1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate
CID 2611498
1,3-benzothiazol-2-ylmethyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788502
1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30392200
2-(1,3-benzothiazol-2-ylmethoxy)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 24673136

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one (CID 155580514) is 3-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCc1nc2ccccc2s1.
What is the InChIKey of 3-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is CMPHZRNQVRDDLH-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H17N3O2S2/c1-12-6-7-13(15(8-12)22-18(23)11-25-19(22)20)9-24-10-17-21-14-4-2-3-5-16(14)26-17/h2-8,20H,9-11H2,1H3/b20-19-.
What are the key properties of 3-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?
3-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 383.50 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzothiazol-2-ylmethoxymethyl)-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 155580514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).