(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-2-imino-1,3-thiazolidin-4-one

C21H19N3OS2 — CID 142860495

IUPAC(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C2\SC(C)=C(c3ccccc3)N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H19N3OS2/c1-14-17(16-11-7-4-8-12-16)23(2)20(26-14)18-19(25)24(21(22)27-18)13-15-9-5-3-6-10-15/h3-12,22H,13H2,1-2H3/b20-18-,22-21-
InChIKeySORJARBMFJDEHY-QHQVFXOCSA-N
MW393.54 g/mol
LogP4.93
Rot. Bonds3

About (5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-2-imino-1,3-thiazolidin-4-one

(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-2-imino-1,3-thiazolidin-4-one (PubChem CID 142860495) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-2-imino-1,3-thiazolidin-4-one
PubChem CID142860495
Molecular FormulaC21H19N3OS2
Molecular Weight393.54 g/mol
Exact Mass393.10
IUPAC Name(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C2\SC(C)=C(c3ccccc3)N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H19N3OS2/c1-14-17(16-11-7-4-8-12-16)23(2)20(26-14)18-19(25)24(21(22)27-18)13-15-9-5-3-6-10-15/h3-12,22H,13H2,1-2H3/b20-18-,22-21-
InChIKeySORJARBMFJDEHY-QHQVFXOCSA-N
XLogP4.93
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5Z)-5-(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)-3-benzyl-2-imino-1,3-thiazolidin-4-one
CID 142860541
(5E)-3-benzyl-2-imino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazolidin-4-one
CID 142264437
methyl N-[3-[[(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)phenyl]carbamate
CID 21061523
4-[[(2Z)-2-(3-benzyl-2-imino-4-oxo-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]amino]butanenitrile;4-(ethylamino)benzonitrile
CID 142860461
(5Z)-2-imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 142264450
3-benzyl-2-imino-1,3-thiazolidin-4-one
CID 1374508
3-benzyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3390564
(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-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 6128769
5-benzyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride
CID 170909376
4-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 87374375
(5Z)-2-benzylimino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3093947

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-2-imino-1,3-thiazolidin-4-one (CID 142860495) is (5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\S/C(=C2\SC(C)=C(c3ccccc3)N2C)C(=O)N1Cc1ccccc1.
What is the InChIKey of (5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-2-imino-1,3-thiazolidin-4-one?
The InChIKey is SORJARBMFJDEHY-QHQVFXOCSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-14-17(16-11-7-4-8-12-16)23(2)20(26-14)18-19(25)24(21(22)27-18)13-15-9-5-3-6-10-15/h3-12,22H,13H2,1-2H3/b20-18-,22-21-.
What are the key properties of (5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-2-imino-1,3-thiazolidin-4-one?
(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-2-imino-1,3-thiazolidin-4-one has a molecular weight of 393.54 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 142860495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).