(5S)-1-(3,4-dimethylphenyl)-5-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H22N4O3S2 — CID 137020916

IUPAC(5S)-1-(3,4-dimethylphenyl)-5-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCc1ccc(/N=C2/NC(=O)/C(=C\[C@H]3C(=O)NC(=S)N(c4ccc(C)c(C)c4)C3=O)S2)cc1
InChIInChI=1S/C24H22N4O3S2/c1-4-15-6-8-16(9-7-15)25-23-26-21(30)19(33-23)12-18-20(29)27-24(32)28(22(18)31)17-10-5-13(2)14(3)11-17/h5-12,18H,4H2,1-3H3,(H,25,26,30)(H,27,29,32)/b19-12+/t18-/m0/s1
InChIKeyPIMZYJGWXQNGSI-LPGQDOADSA-N
MW478.60 g/mol
LogP3.66
Rot. Bonds4

About (5S)-1-(3,4-dimethylphenyl)-5-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5S)-1-(3,4-dimethylphenyl)-5-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 137020916) has the molecular formula C24H22N4O3S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is (5S)-1-(3,4-dimethylphenyl)-5-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5S)-1-(3,4-dimethylphenyl)-5-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID137020916
Molecular FormulaC24H22N4O3S2
Molecular Weight478.60 g/mol
Exact Mass478.11
IUPAC Name(5S)-1-(3,4-dimethylphenyl)-5-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCc1ccc(/N=C2/NC(=O)/C(=C\[C@H]3C(=O)NC(=S)N(c4ccc(C)c(C)c4)C3=O)S2)cc1
InChIInChI=1S/C24H22N4O3S2/c1-4-15-6-8-16(9-7-15)25-23-26-21(30)19(33-23)12-18-20(29)27-24(32)28(22(18)31)17-10-5-13(2)14(3)11-17/h5-12,18H,4H2,1-3H3,(H,25,26,30)(H,27,29,32)/b19-12+/t18-/m0/s1
InChIKeyPIMZYJGWXQNGSI-LPGQDOADSA-N
XLogP3.66
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5S)-1-(3,4-dimethylphenyl)-5-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

(5Z)-2-(4-ethylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135628694
(5R)-5-butyl-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2200485
5-[(4-ethylphenyl)methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135473662
(5Z)-2-(4-ethylphenyl)imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 135834865
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135475747
4-[3-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 137050876
(E)-2-cyano-3-[(5R)-1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]-N,N-dimethylprop-2-enamide
CID 124534377
N-[4-[3-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide
CID 137021408
(5Z)-5-[(4-ethylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135563198
(5Z)-2-(4-ethylphenyl)imino-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135522809
(5Z)-5-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137020835
(5Z)-2-(4-ethylphenyl)imino-5-[[(4S)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
CID 136831774

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(3,4-dimethylphenyl)-5-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5S)-1-(3,4-dimethylphenyl)-5-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 137020916) is (5S)-1-(3,4-dimethylphenyl)-5-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5S)-1-(3,4-dimethylphenyl)-5-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5S)-1-(3,4-dimethylphenyl)-5-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCc1ccc(/N=C2/NC(=O)/C(=C\[C@H]3C(=O)NC(=S)N(c4ccc(C)c(C)c4)C3=O)S2)cc1.
What is the InChIKey of (5S)-1-(3,4-dimethylphenyl)-5-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PIMZYJGWXQNGSI-LPGQDOADSA-N. The full InChI is InChI=1S/C24H22N4O3S2/c1-4-15-6-8-16(9-7-15)25-23-26-21(30)19(33-23)12-18-20(29)27-24(32)28(22(18)31)17-10-5-13(2)14(3)11-17/h5-12,18H,4H2,1-3H3,(H,25,26,30)(H,27,29,32)/b19-12+/t18-/m0/s1.
What are the key properties of (5S)-1-(3,4-dimethylphenyl)-5-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5S)-1-(3,4-dimethylphenyl)-5-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 478.60 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(3,4-dimethylphenyl)-5-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 137020916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).