N-(1,3-benzothiazol-2-yl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C21H17N3O3S3 — CID 2913393

IUPACN-(1,3-benzothiazol-2-yl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1ccccc1C=C1SC(=S)N(CCC(=O)Nc2nc3ccccc3s2)C1=O
InChIInChI=1S/C21H17N3O3S3/c1-27-15-8-4-2-6-13(15)12-17-19(26)24(21(28)30-17)11-10-18(25)23-20-22-14-7-3-5-9-16(14)29-20/h2-9,12H,10-11H2,1H3,(H,22,23,25)
InChIKeySOQIUYXBJNNSAF-UHFFFAOYSA-N
MW455.59 g/mol
LogP4.53
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-(1,3-benzothiazol-2-yl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 2913393) has the molecular formula C21H17N3O3S3 and a molecular weight of 455.59 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID2913393
Molecular FormulaC21H17N3O3S3
Molecular Weight455.59 g/mol
Exact Mass455.04
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1ccccc1C=C1SC(=S)N(CCC(=O)Nc2nc3ccccc3s2)C1=O
InChIInChI=1S/C21H17N3O3S3/c1-27-15-8-4-2-6-13(15)12-17-19(26)24(21(28)30-17)11-10-18(25)23-20-22-14-7-3-5-9-16(14)29-20/h2-9,12H,10-11H2,1H3,(H,22,23,25)
InChIKeySOQIUYXBJNNSAF-UHFFFAOYSA-N
XLogP4.53
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-4-[5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4179695
N-(2-methoxyphenyl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4757799
3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 2850897
N-(1,3-benzothiazol-2-yl)-6-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 39932472
N-(4-hydroxyphenyl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 2850797
N-(4-acetylphenyl)-3-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 2280181
N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1349174
4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 18854236
N-(4-hydroxyphenyl)-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 16630906
N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide
CID 4757925
N-(5-chloro-2-hydroxyphenyl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4757837
ethyl 4-[3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
CID 2852970

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 2913393) is N-(1,3-benzothiazol-2-yl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is COc1ccccc1C=C1SC(=S)N(CCC(=O)Nc2nc3ccccc3s2)C1=O.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is SOQIUYXBJNNSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S3/c1-27-15-8-4-2-6-13(15)12-17-19(26)24(21(28)30-17)11-10-18(25)23-20-22-14-7-3-5-9-16(14)29-20/h2-9,12H,10-11H2,1H3,(H,22,23,25).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
N-(1,3-benzothiazol-2-yl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 455.59 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 2913393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).