(5E)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C14H13BrFNO2S2 — CID 55464768

IUPAC(5E)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCCN1C(=O)/C(=C\c2ccc(Br)cc2F)SC1=S
InChIInChI=1S/C14H13BrFNO2S2/c1-19-6-2-5-17-13(18)12(21-14(17)20)7-9-3-4-10(15)8-11(9)16/h3-4,7-8H,2,5-6H2,1H3/b12-7+
InChIKeyWOROSMJXTQODQE-KPKJPENVSA-N
MW390.30 g/mol
LogP3.83
Rot. Bonds5

About (5E)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 55464768) has the molecular formula C14H13BrFNO2S2 and a molecular weight of 390.30 g/mol. Its IUPAC name is (5E)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID55464768
Molecular FormulaC14H13BrFNO2S2
Molecular Weight390.30 g/mol
Exact Mass388.96
IUPAC Name(5E)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCCN1C(=O)/C(=C\c2ccc(Br)cc2F)SC1=S
InChIInChI=1S/C14H13BrFNO2S2/c1-19-6-2-5-17-13(18)12(21-14(17)20)7-9-3-4-10(15)8-11(9)16/h3-4,7-8H,2,5-6H2,1H3/b12-7+
InChIKeyWOROSMJXTQODQE-KPKJPENVSA-N
XLogP3.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17471050
(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873161
3-(3-methoxypropyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2874966
2-[4-bromo-2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 2285479
(5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126138706
5-[(4-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3114658
2-[4-bromo-2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 2285478
(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2287310
(5E)-3-(3-methoxypropyl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 31263434
(5Z)-5-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126154696
methyl 2-[4-bromo-2-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126240722
(5E)-5-[(4-fluorophenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2184369

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 55464768) is (5E)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COCCCN1C(=O)/C(=C\c2ccc(Br)cc2F)SC1=S.
What is the InChIKey of (5E)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WOROSMJXTQODQE-KPKJPENVSA-N. The full InChI is InChI=1S/C14H13BrFNO2S2/c1-19-6-2-5-17-13(18)12(21-14(17)20)7-9-3-4-10(15)8-11(9)16/h3-4,7-8H,2,5-6H2,1H3/b12-7+.
What are the key properties of (5E)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 390.30 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 55464768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).