(5Z)-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[4-[3-(diethylamino)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C29H29ClN2O3S2 — CID 70697175

IUPAC(5Z)-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[4-[3-(diethylamino)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN(CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccc(Oc4ccc(Cl)cc4)cc3)SC2=S)cc1
InChIInChI=1S/C29H29ClN2O3S2/c1-3-31(4-2)18-5-19-34-24-16-10-23(11-17-24)32-28(33)27(37-29(32)36)20-21-6-12-25(13-7-21)35-26-14-8-22(30)9-15-26/h6-17,20H,3-5,18-19H2,1-2H3/b27-20-
InChIKeyDCQQCXFLALOWFO-OOAXWGSJSA-N
MW553.15 g/mol
LogP7.65
Rot. Bonds11

About (5Z)-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[4-[3-(diethylamino)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[4-[3-(diethylamino)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 70697175) has the molecular formula C29H29ClN2O3S2 and a molecular weight of 553.15 g/mol. Its IUPAC name is (5Z)-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[4-[3-(diethylamino)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[4-[3-(diethylamino)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID70697175
Molecular FormulaC29H29ClN2O3S2
Molecular Weight553.15 g/mol
Exact Mass552.13
IUPAC Name(5Z)-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[4-[3-(diethylamino)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN(CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccc(Oc4ccc(Cl)cc4)cc3)SC2=S)cc1
InChIInChI=1S/C29H29ClN2O3S2/c1-3-31(4-2)18-5-19-34-24-16-10-23(11-17-24)32-28(33)27(37-29(32)36)20-21-6-12-25(13-7-21)35-26-14-8-22(30)9-15-26/h6-17,20H,3-5,18-19H2,1-2H3/b27-20-
InChIKeyDCQQCXFLALOWFO-OOAXWGSJSA-N
XLogP7.65
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.15
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[4-[3-(diethylamino)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[4-[3-(diethylamino)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 70697175) is (5Z)-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[4-[3-(diethylamino)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[4-[3-(diethylamino)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[4-[3-(diethylamino)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN(CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccc(Oc4ccc(Cl)cc4)cc3)SC2=S)cc1.
What is the InChIKey of (5Z)-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[4-[3-(diethylamino)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DCQQCXFLALOWFO-OOAXWGSJSA-N. The full InChI is InChI=1S/C29H29ClN2O3S2/c1-3-31(4-2)18-5-19-34-24-16-10-23(11-17-24)32-28(33)27(37-29(32)36)20-21-6-12-25(13-7-21)35-26-14-8-22(30)9-15-26/h6-17,20H,3-5,18-19H2,1-2H3/b27-20-.
What are the key properties of (5Z)-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[4-[3-(diethylamino)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[4-[3-(diethylamino)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 553.15 g/mol, XLogP of 7.65, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(4-chlorophenoxy)phenyl]methylidene]-3-[4-[3-(diethylamino)propoxy]phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 70697175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).