3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H13FN2O2S3 — CID 3272414

IUPAC3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc2c(c1)N(C)C(=C1SC(=S)N(c3ccc(F)cc3)C1=O)S2
InChIInChI=1S/C18H13FN2O2S3/c1-20-13-9-12(23-2)7-8-14(13)25-17(20)15-16(22)21(18(24)26-15)11-5-3-10(19)4-6-11/h3-9H,1-2H3
InChIKeyKJTJIZJHHZDSHF-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.61
Rot. Bonds2

About 3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3272414) has the molecular formula C18H13FN2O2S3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3272414
Molecular FormulaC18H13FN2O2S3
Molecular Weight404.51 g/mol
Exact Mass404.01
IUPAC Name3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc2c(c1)N(C)C(=C1SC(=S)N(c3ccc(F)cc3)C1=O)S2
InChIInChI=1S/C18H13FN2O2S3/c1-20-13-9-12(23-2)7-8-14(13)25-17(20)15-16(22)21(18(24)26-15)11-5-3-10(19)4-6-11/h3-9H,1-2H3
InChIKeyKJTJIZJHHZDSHF-UHFFFAOYSA-N
XLogP4.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 6035901
(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3141165
(5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1R)-1-phenylethyl]imino-1,3-thiazolidin-4-one
CID 7100457
(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one
CID 3094704
2-(4-bromophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 3824113
3-(4-hydroxyphenyl)-2-(3-hydroxyphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 4595231
(5Z)-2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one
CID 3094698
(5E)-5-[1-(4-fluorophenyl)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1332128
(5Z)-2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one
CID 2254159
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328790
2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one
CID 3703049
(5E)-2-(2-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one
CID 27806630

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3272414) is 3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc2c(c1)N(C)C(=C1SC(=S)N(c3ccc(F)cc3)C1=O)S2.
What is the InChIKey of 3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KJTJIZJHHZDSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O2S3/c1-20-13-9-12(23-2)7-8-14(13)25-17(20)15-16(22)21(18(24)26-15)11-5-3-10(19)4-6-11/h3-9H,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 404.51 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3272414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).