(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C16H10N2O2S3 — CID 2004281

IUPAC(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIInChI=1S/C16H10N2O2S3/c1-18-15(19)13(23-16(18)21)8-9-6-7-11(20-9)14-17-10-4-2-3-5-12(10)22-14/h2-8H,1H3/b13-8-
InChIKeyVJQMAWNQIISTRF-JYRVWZFOSA-N
MW358.47 g/mol
LogP4.39
Rot. Bonds2

About (5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2004281) has the molecular formula C16H10N2O2S3 and a molecular weight of 358.47 g/mol. Its IUPAC name is (5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2004281
Molecular FormulaC16H10N2O2S3
Molecular Weight358.47 g/mol
Exact Mass357.99
IUPAC Name(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIInChI=1S/C16H10N2O2S3/c1-18-15(19)13(23-16(18)21)8-9-6-7-11(20-9)14-17-10-4-2-3-5-12(10)22-14/h2-8H,1H3/b13-8-
InChIKeyVJQMAWNQIISTRF-JYRVWZFOSA-N
XLogP4.39
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 54.39
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)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 2019480
(2R)-2-[(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate
CID 2037462
5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 3731912
(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-imino-1,3-thiazolidin-2-one
CID 138376730
3-(1,3-benzothiazol-2-ylamino)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4710189
5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3887887
(5E)-5-[[5-(4-hydroxyphenyl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 142878640
5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 3828652
4-[5-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 6531356
(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 26494850
(5E)-3-methyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 2177207
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid
CID 4961866

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2004281) is (5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S.
What is the InChIKey of (5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VJQMAWNQIISTRF-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H10N2O2S3/c1-18-15(19)13(23-16(18)21)8-9-6-7-11(20-9)14-17-10-4-2-3-5-12(10)22-14/h2-8H,1H3/b13-8-.
What are the key properties of (5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 358.47 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2004281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).