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

C17H17N3O2S2 — CID 142860541

IUPAC(5Z)-5-(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)-3-benzyl-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C2\SC(C(C)=O)=C(C)N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H17N3O2S2/c1-10-13(11(2)21)23-16(19(10)3)14-15(22)20(17(18)24-14)9-12-7-5-4-6-8-12/h4-8,18H,9H2,1-3H3/b16-14-,18-17-
InChIKeyUHJAMZMJHXYGFV-LJSPAGPLSA-N
MW359.48 g/mol
LogP3.36
Rot. Bonds3

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

(5Z)-5-(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)-3-benzyl-2-imino-1,3-thiazolidin-4-one (PubChem CID 142860541) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is (5Z)-5-(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)-3-benzyl-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)-3-benzyl-2-imino-1,3-thiazolidin-4-one
PubChem CID142860541
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC Name(5Z)-5-(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)-3-benzyl-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C2\SC(C(C)=O)=C(C)N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H17N3O2S2/c1-10-13(11(2)21)23-16(19(10)3)14-15(22)20(17(18)24-14)9-12-7-5-4-6-8-12/h4-8,18H,9H2,1-3H3/b16-14-,18-17-
InChIKeyUHJAMZMJHXYGFV-LJSPAGPLSA-N
XLogP3.36
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.36
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

(5Z)-3-benzyl-5-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)-2-imino-1,3-thiazolidin-4-one
CID 142860495
(5E)-3-benzyl-2-imino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazolidin-4-one
CID 142264437
(5Z)-2-imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 142264450
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
methyl 4-[(2-imino-5-methylidene-4-oxo-1,3-thiazolidin-3-yl)methyl]benzoate
CID 163770907
4-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 87374375
(5E)-3-benzyl-2-imino-5-[1-[[(Z)-1-(4-methoxyphenyl)-2-sulfanylethenyl]-methylamino]ethylidene]-1,3-thiazolidin-4-one
CID 142264336
3-benzyl-2-imino-1,3-thiazolidin-4-one
CID 1374508
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
3-benzyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3390564
1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493
5-benzyl-2-imino-3-methyl-1,3,5-thiadiazinan-4-one;hydrochloride
CID 170909376

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)-3-benzyl-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)-3-benzyl-2-imino-1,3-thiazolidin-4-one (CID 142860541) is (5Z)-5-(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)-3-benzyl-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)-3-benzyl-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)-3-benzyl-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\S/C(=C2\SC(C(C)=O)=C(C)N2C)C(=O)N1Cc1ccccc1.
What is the InChIKey of (5Z)-5-(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)-3-benzyl-2-imino-1,3-thiazolidin-4-one?
The InChIKey is UHJAMZMJHXYGFV-LJSPAGPLSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-10-13(11(2)21)23-16(19(10)3)14-15(22)20(17(18)24-14)9-12-7-5-4-6-8-12/h4-8,18H,9H2,1-3H3/b16-14-,18-17-.
What are the key properties of (5Z)-5-(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)-3-benzyl-2-imino-1,3-thiazolidin-4-one?
(5Z)-5-(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)-3-benzyl-2-imino-1,3-thiazolidin-4-one has a molecular weight of 359.48 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)-3-benzyl-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 142860541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).