N-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide

C22H21N3O3S3 — CID 71951886

IUPACN-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
SMILESC=CCN1C(=O)C(=C2Sc3ccccc3N2CC)SC1=NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H21N3O3S3/c1-4-14-25-20(26)19(21-24(5-2)17-8-6-7-9-18(17)29-21)30-22(25)23-31(27,28)16-12-10-15(3)11-13-16/h4,6-13H,1,5,14H2,2-3H3
InChIKeyISGZDIATQBBRIS-UHFFFAOYSA-N
MW471.63 g/mol
LogP4.60
Rot. Bonds5

About N-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide

N-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide (PubChem CID 71951886) has the molecular formula C22H21N3O3S3 and a molecular weight of 471.63 g/mol. Its IUPAC name is N-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
PubChem CID71951886
Molecular FormulaC22H21N3O3S3
Molecular Weight471.63 g/mol
Exact Mass471.07
IUPAC NameN-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
SMILESC=CCN1C(=O)C(=C2Sc3ccccc3N2CC)SC1=NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H21N3O3S3/c1-4-14-25-20(26)19(21-24(5-2)17-8-6-7-9-18(17)29-21)30-22(25)23-31(27,28)16-12-10-15(3)11-13-16/h4,6-13H,1,5,14H2,2-3H3
InChIKeyISGZDIATQBBRIS-UHFFFAOYSA-N
XLogP4.60
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 41168191
5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3740386
N-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 3969574
(NZ)-4-chloro-N-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 18398183
(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3093996
(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3098321
5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one
CID 3719969
N-[5-[4,5-dimethyl-3-(1,3-thiazol-2-yl)-1,3-thiazol-2-ylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 4669600
(NZ)-N-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 6520720
(5Z)-2-(2,5-dimethylphenyl)imino-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3098322
N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 1386746
(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 6310407

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide (CID 71951886) is N-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide is C=CCN1C(=O)C(=C2Sc3ccccc3N2CC)SC1=NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?
The InChIKey is ISGZDIATQBBRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S3/c1-4-14-25-20(26)19(21-24(5-2)17-8-6-7-9-18(17)29-21)30-22(25)23-31(27,28)16-12-10-15(3)11-13-16/h4,6-13H,1,5,14H2,2-3H3.
What are the key properties of N-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?
N-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide has a molecular weight of 471.63 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 71951886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).