(5E)-3-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H17ClN2O2S2 — CID 1498607

IUPAC(5E)-3-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)/C(=C\c3ccc(N(C)C)cc3)SC2=S)cc1Cl
InChIInChI=1S/C19H17ClN2O2S2/c1-21(2)13-6-4-12(5-7-13)10-17-18(23)22(19(25)26-17)14-8-9-16(24-3)15(20)11-14/h4-11H,1-3H3/b17-10+
InChIKeyDJBCAYWKUIQROC-LICLKQGHSA-N
MW404.94 g/mol
LogP4.82
Rot. Bonds4

About (5E)-3-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1498607) has the molecular formula C19H17ClN2O2S2 and a molecular weight of 404.94 g/mol. Its IUPAC name is (5E)-3-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1498607
Molecular FormulaC19H17ClN2O2S2
Molecular Weight404.94 g/mol
Exact Mass404.04
IUPAC Name(5E)-3-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)/C(=C\c3ccc(N(C)C)cc3)SC2=S)cc1Cl
InChIInChI=1S/C19H17ClN2O2S2/c1-21(2)13-6-4-12(5-7-13)10-17-18(23)22(19(25)26-17)14-8-9-16(24-3)15(20)11-14/h4-11H,1-3H3/b17-10+
InChIKeyDJBCAYWKUIQROC-LICLKQGHSA-N
XLogP4.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-[4-(dimethylamino)phenyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719667
2-[4-[(E)-[3-(3-chloro-4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126348134
(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126347390
3-(3-chloro-4-methoxyphenyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3506567
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719520
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719607
(5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335426
(5Z)-3-(3,4-dichlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354388
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1499349
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126343564
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126341106
1-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3256358

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1498607) is (5E)-3-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)/C(=C\c3ccc(N(C)C)cc3)SC2=S)cc1Cl.
What is the InChIKey of (5E)-3-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DJBCAYWKUIQROC-LICLKQGHSA-N. The full InChI is InChI=1S/C19H17ClN2O2S2/c1-21(2)13-6-4-12(5-7-13)10-17-18(23)22(19(25)26-17)14-8-9-16(24-3)15(20)11-14/h4-11H,1-3H3/b17-10+.
What are the key properties of (5E)-3-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 404.94 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1498607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).