(6Z)-5-imino-2-thiophen-2-yl-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C14H8N4OS3 — CID 2177608

IUPAC(6Z)-5-imino-2-thiophen-2-yl-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cccs2)/C(=O)N=C2SC(c3cccs3)=NN2/1
InChIInChI=1S/C14H8N4OS3/c15-11-9(7-8-3-1-5-20-8)12(19)16-14-18(11)17-13(22-14)10-4-2-6-21-10/h1-7,15H/b9-7-,15-11-
InChIKeyLLVPHKJAAZXBFS-ZXNRLBBPSA-N
MW344.45 g/mol
LogP3.48
Rot. Bonds2

About (6Z)-5-imino-2-thiophen-2-yl-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-5-imino-2-thiophen-2-yl-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2177608) has the molecular formula C14H8N4OS3 and a molecular weight of 344.45 g/mol. Its IUPAC name is (6Z)-5-imino-2-thiophen-2-yl-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-5-imino-2-thiophen-2-yl-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID2177608
Molecular FormulaC14H8N4OS3
Molecular Weight344.45 g/mol
Exact Mass343.99
IUPAC Name(6Z)-5-imino-2-thiophen-2-yl-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cccs2)/C(=O)N=C2SC(c3cccs3)=NN2/1
InChIInChI=1S/C14H8N4OS3/c15-11-9(7-8-3-1-5-20-8)12(19)16-14-18(11)17-13(22-14)10-4-2-6-21-10/h1-7,15H/b9-7-,15-11-
InChIKeyLLVPHKJAAZXBFS-ZXNRLBBPSA-N
XLogP3.48
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-imino-6-(pyridin-3-ylmethylidene)-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2928008
(6Z)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2040793
6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3834073
5-imino-6-[[4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3810226
2-heptyl-5-imino-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4273421
6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3816812
6-[[4-[3-(3,4-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3796383
6-benzylidene-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 847136
5-imino-6-[(2-methylphenyl)methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2895132
2-(2-chlorophenyl)-5-imino-6-[(3-methylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4219591
(6Z)-5-imino-2-phenyl-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2278421
(6E)-5-imino-2-(3-methylphenyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2301409

Frequently Asked Questions

What is the IUPAC name of (6Z)-5-imino-2-thiophen-2-yl-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-5-imino-2-thiophen-2-yl-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2177608) is (6Z)-5-imino-2-thiophen-2-yl-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-5-imino-2-thiophen-2-yl-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-5-imino-2-thiophen-2-yl-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cccs2)/C(=O)N=C2SC(c3cccs3)=NN2/1.
What is the InChIKey of (6Z)-5-imino-2-thiophen-2-yl-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is LLVPHKJAAZXBFS-ZXNRLBBPSA-N. The full InChI is InChI=1S/C14H8N4OS3/c15-11-9(7-8-3-1-5-20-8)12(19)16-14-18(11)17-13(22-14)10-4-2-6-21-10/h1-7,15H/b9-7-,15-11-.
What are the key properties of (6Z)-5-imino-2-thiophen-2-yl-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-5-imino-2-thiophen-2-yl-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 344.45 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-5-imino-2-thiophen-2-yl-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2177608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).