N-[4-[[(5Z)-3-benzyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide

C22H22N4O2S2 — CID 10288147

IUPACN-[4-[[(5Z)-3-benzyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/N=C2/S/C(=C3\SCCN3C)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C22H22N4O2S2/c1-15(27)23-17-8-10-18(11-9-17)24-22-26(14-16-6-4-3-5-7-16)20(28)19(30-22)21-25(2)12-13-29-21/h3-11H,12-14H2,1-2H3,(H,23,27)/b21-19-,24-22+
InChIKeyICGLFCAYQVGONK-MWWVQSJNSA-N
MW438.58 g/mol
LogP4.26
Rot. Bonds4

About N-[4-[[(5Z)-3-benzyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide

N-[4-[[(5Z)-3-benzyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide (PubChem CID 10288147) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is N-[4-[[(5Z)-3-benzyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(5Z)-3-benzyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
PubChem CID10288147
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC NameN-[4-[[(5Z)-3-benzyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/N=C2/S/C(=C3\SCCN3C)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C22H22N4O2S2/c1-15(27)23-17-8-10-18(11-9-17)24-22-26(14-16-6-4-3-5-7-16)20(28)19(30-22)21-25(2)12-13-29-21/h3-11H,12-14H2,1-2H3,(H,23,27)/b21-19-,24-22+
InChIKeyICGLFCAYQVGONK-MWWVQSJNSA-N
XLogP4.26
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[3-benzyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 87373984
4-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 87374375
N-[4-[[(5Z)-3-benzyl-5-[[(Z)-2-(dimethylamino)-2-phenylethenyl]sulfanylmethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 142860668
N-[3-[[(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]acetamide
CID 87373728
(5Z)-3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 6128769
3-benzyl-2-(4-bromophenyl)imino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3740490
(5Z)-3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 2254262
(5Z)-3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 6128771
(5Z)-3-benzyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one
CID 6181070
3-benzyl-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4046882
methyl 4-[[(5E)-3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 21231926
3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one
CID 3254037

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(5Z)-3-benzyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[(5Z)-3-benzyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide (CID 10288147) is N-[4-[[(5Z)-3-benzyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(5Z)-3-benzyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[(5Z)-3-benzyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide is CC(=O)Nc1ccc(/N=C2/S/C(=C3\SCCN3C)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of N-[4-[[(5Z)-3-benzyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide?
The InChIKey is ICGLFCAYQVGONK-MWWVQSJNSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-15(27)23-17-8-10-18(11-9-17)24-22-26(14-16-6-4-3-5-7-16)20(28)19(30-22)21-25(2)12-13-29-21/h3-11H,12-14H2,1-2H3,(H,23,27)/b21-19-,24-22+.
What are the key properties of N-[4-[[(5Z)-3-benzyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide?
N-[4-[[(5Z)-3-benzyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide has a molecular weight of 438.58 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(5Z)-3-benzyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide is sourced from PubChem (CID 10288147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).