2-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide

C21H19N3O3S2 — CID 2345359

IUPAC2-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)CS/C2=C\c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H19N3O3S2/c1-2-27-15-9-7-14(8-10-15)22-18(25)12-24-20(26)13-28-21(24)11-19-23-16-5-3-4-6-17(16)29-19/h3-11H,2,12-13H2,1H3,(H,22,25)/b21-11-
InChIKeyZFKAGFQKIYFTRN-NHDPSOOVSA-N
MW425.54 g/mol
LogP4.21
Rot. Bonds6

About 2-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide

2-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 2345359) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
PubChem CID2345359
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Name2-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)CS/C2=C\c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H19N3O3S2/c1-2-27-15-9-7-14(8-10-15)22-18(25)12-24-20(26)13-28-21(24)11-19-23-16-5-3-4-6-17(16)29-19/h3-11H,2,12-13H2,1H3,(H,22,25)/b21-11-
InChIKeyZFKAGFQKIYFTRN-NHDPSOOVSA-N
XLogP4.21
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2E)-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 2354681
2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 7668117
2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)acetamide
CID 3155220
(2E)-2-(1,3-benzothiazol-2-ylmethylidene)-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one
CID 2363318
[2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907650
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 7919369
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 9389196
1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)urea
CID 86844358
2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 7668021
N-(4-ethoxyphenyl)-2-(2-ethylbenzimidazol-1-yl)acetamide
CID 3460449
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide
CID 3108323
ethyl (2Z)-2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2401375

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (CID 2345359) is 2-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN2C(=O)CS/C2=C\c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is ZFKAGFQKIYFTRN-NHDPSOOVSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-2-27-15-9-7-14(8-10-15)22-18(25)12-24-20(26)13-28-21(24)11-19-23-16-5-3-4-6-17(16)29-19/h3-11H,2,12-13H2,1H3,(H,22,25)/b21-11-.
What are the key properties of 2-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?
2-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 425.54 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-(1,3-benzothiazol-2-ylmethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 2345359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).