N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide

C19H14N4O3S3 — CID 4899932

IUPACN-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)SC(=Cc2cccs2)C1=O)Nc1ccc2c(c1)N1CCN=C1S2
InChIInChI=1S/C19H14N4O3S3/c24-16(10-23-17(25)15(29-19(23)26)9-12-2-1-7-27-12)21-11-3-4-14-13(8-11)22-6-5-20-18(22)28-14/h1-4,7-9H,5-6,10H2,(H,21,24)
InChIKeyQTZKKCSDYDMJDU-UHFFFAOYSA-N
MW442.55 g/mol
LogP3.70
Rot. Bonds4

About N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide

N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide (PubChem CID 4899932) has the molecular formula C19H14N4O3S3 and a molecular weight of 442.55 g/mol. Its IUPAC name is N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
PubChem CID4899932
Molecular FormulaC19H14N4O3S3
Molecular Weight442.55 g/mol
Exact Mass442.02
IUPAC NameN-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)SC(=Cc2cccs2)C1=O)Nc1ccc2c(c1)N1CCN=C1S2
InChIInChI=1S/C19H14N4O3S3/c24-16(10-23-17(25)15(29-19(23)26)9-12-2-1-7-27-12)21-11-3-4-14-13(8-11)22-6-5-20-18(22)28-14/h1-4,7-9H,5-6,10H2,(H,21,24)
InChIKeyQTZKKCSDYDMJDU-UHFFFAOYSA-N
XLogP3.70
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-pyrrolidin-1-ylacetamide
CID 134154000
N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 4076099
N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
CID 4077267
2-(2-aminophenyl)sulfanyl-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide
CID 4158103
N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 4289063
N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-methyl-3-thiophen-2-ylprop-2-enamide
CID 4870950
N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-3-ylprop-2-enamide
CID 4895278
N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetamide
CID 4901878
2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide
CID 4902594
N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-2-ylbut-2-enamide
CID 4912691
(2S)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 7611960
N-(2,3-Dihydroimidazo[2,1-b]benzothiazol-6-yl)-2-[(4,5-dihydro-2-thiazolyl)thio]acetamide
CID 17385958

Frequently Asked Questions

What is the IUPAC name of N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide (CID 4899932) is N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)SC(=Cc2cccs2)C1=O)Nc1ccc2c(c1)N1CCN=C1S2.
What is the InChIKey of N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is QTZKKCSDYDMJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3S3/c24-16(10-23-17(25)15(29-19(23)26)9-12-2-1-7-27-12)21-11-3-4-14-13(8-11)22-6-5-20-18(22)28-14/h1-4,7-9H,5-6,10H2,(H,21,24).
What are the key properties of N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide?
N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 442.55 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 4899932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).