(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

C11H7N3OS2 — CID 127032024

IUPAC(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C\c1ccc2ncsc2c1
InChIInChI=1S/C11H7N3OS2/c15-10-8(13-11(16)14-10)3-6-1-2-7-9(4-6)17-5-12-7/h1-5H,(H2,13,14,15,16)/b8-3-
InChIKeyKVKWXEDCCDYLBI-BAQGIRSFSA-N
MW261.33 g/mol
LogP1.64
Rot. Bonds1

About (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (PubChem CID 127032024) has the molecular formula C11H7N3OS2 and a molecular weight of 261.33 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
PubChem CID127032024
Molecular FormulaC11H7N3OS2
Molecular Weight261.33 g/mol
Exact Mass261.00
IUPAC Name(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C\c1ccc2ncsc2c1
InChIInChI=1S/C11H7N3OS2/c15-10-8(13-11(16)14-10)3-6-1-2-7-9(4-6)17-5-12-7/h1-5H,(H2,13,14,15,16)/b8-3-
InChIKeyKVKWXEDCCDYLBI-BAQGIRSFSA-N
XLogP1.64
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(6-benzothiazolylmethylene)-3,5-dihydro-2-(((1S)-1-(methoxymethyl)-3-methylbutyl)amino)-4H-Imidazol-4-one, (5Z)-
CID 162346700
3-(6-Methyl-1,3-benzothiazol-2-yl)-2-thioxoimidazolidin-4-one
CID 896091
US10669246, Example 82
CID 138504792
Leucettinib-92
CID 162346766
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 3712089
(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 127031435
(4Z)-2-anilino-4-(1,3-benzothiazol-6-ylmethylidene)-1H-imidazol-5-one
CID 156483956
(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-benzyliminoimidazolidin-4-one
CID 156483958
(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-2-[3-(trifluoromethyl)anilino]-1H-imidazol-5-one
CID 162346640
methyl (2S)-2-[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]-4-methylpentanoate
CID 162346641
(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-(1-methylpiperidin-4-yl)iminoimidazolidin-4-one
CID 162346642
(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2R)-1-cyclobutyl-3-hydroxypropan-2-yl]iminoimidazolidin-4-one
CID 162346644

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (CID 127032024) is (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)N/C1=C\c1ccc2ncsc2c1.
What is the InChIKey of (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KVKWXEDCCDYLBI-BAQGIRSFSA-N. The full InChI is InChI=1S/C11H7N3OS2/c15-10-8(13-11(16)14-10)3-6-1-2-7-9(4-6)17-5-12-7/h1-5H,(H2,13,14,15,16)/b8-3-.
What are the key properties of (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 261.33 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 127032024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).