(5Z)-5-[[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C24H26BrNO3S2 — CID 6535750

IUPAC(5Z)-5-[[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cc(Br)ccc2OCCOc2cc(C)ccc2C(C)C)SC1=S
InChIInChI=1S/C24H26BrNO3S2/c1-5-26-23(27)22(31-24(26)30)14-17-13-18(25)7-9-20(17)28-10-11-29-21-12-16(4)6-8-19(21)15(2)3/h6-9,12-15H,5,10-11H2,1-4H3/b22-14-
InChIKeyUSIBNNPCXKMGCZ-HMAPJEAMSA-N
MW520.51 g/mol
LogP6.56
Rot. Bonds8

About (5Z)-5-[[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6535750) has the molecular formula C24H26BrNO3S2 and a molecular weight of 520.51 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6535750
Molecular FormulaC24H26BrNO3S2
Molecular Weight520.51 g/mol
Exact Mass519.05
IUPAC Name(5Z)-5-[[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cc(Br)ccc2OCCOc2cc(C)ccc2C(C)C)SC1=S
InChIInChI=1S/C24H26BrNO3S2/c1-5-26-23(27)22(31-24(26)30)14-17-13-18(25)7-9-20(17)28-10-11-29-21-12-16(4)6-8-19(21)15(2)3/h6-9,12-15H,5,10-11H2,1-4H3/b22-14-
InChIKeyUSIBNNPCXKMGCZ-HMAPJEAMSA-N
XLogP6.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.51
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(5Z)-5-[[5-bromo-2-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2209755
5-[[5-bromo-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3588522
5-[[2-[2-(4-bromophenoxy)ethoxy]-5-methylphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2926473
(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870986
3-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 5046213
3-ethyl-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1344678
(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6067299
ethyl 6-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19196220
5-[[2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3534276
2-[4-bromo-2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 2285479
5-[[2-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906746
3-[(5E)-5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2186214

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6535750) is (5Z)-5-[[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2cc(Br)ccc2OCCOc2cc(C)ccc2C(C)C)SC1=S.
What is the InChIKey of (5Z)-5-[[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is USIBNNPCXKMGCZ-HMAPJEAMSA-N. The full InChI is InChI=1S/C24H26BrNO3S2/c1-5-26-23(27)22(31-24(26)30)14-17-13-18(25)7-9-20(17)28-10-11-29-21-12-16(4)6-8-19(21)15(2)3/h6-9,12-15H,5,10-11H2,1-4H3/b22-14-.
What are the key properties of (5Z)-5-[[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 520.51 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6535750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).