2-(3,4-dihydro-2H-thiophen-4-id-5-yl)-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium

C16H16IrNO2S2- — CID 59227850

IUPAC2-(3,4-dihydro-2H-thiophen-4-id-5-yl)-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[C-]1=C(c2nc3ccccc3s2)SCC1.[Ir]
InChIInChI=1S/C11H8NS2.C5H8O2.Ir/c1-2-5-9-8(4-1)12-11(14-9)10-6-3-7-13-10;1-4(6)3-5(2)7;/h1-2,4-5H,3,7H2;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyWVUZBUYZEHAWKE-LWFKIUJUSA-N
MW510.66 g/mol
LogP4.61
Rot. Bonds2

About 2-(3,4-dihydro-2H-thiophen-4-id-5-yl)-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium

2-(3,4-dihydro-2H-thiophen-4-id-5-yl)-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 59227850) has the molecular formula C16H16IrNO2S2- and a molecular weight of 510.66 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-thiophen-4-id-5-yl)-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-thiophen-4-id-5-yl)-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID59227850
Molecular FormulaC16H16IrNO2S2-
Molecular Weight510.66 g/mol
Exact Mass511.03
IUPAC Name2-(3,4-dihydro-2H-thiophen-4-id-5-yl)-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[C-]1=C(c2nc3ccccc3s2)SCC1.[Ir]
InChIInChI=1S/C11H8NS2.C5H8O2.Ir/c1-2-5-9-8(4-1)12-11(14-9)10-6-3-7-13-10;1-4(6)3-5(2)7;/h1-2,4-5H,3,7H2;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyWVUZBUYZEHAWKE-LWFKIUJUSA-N
XLogP4.61
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;2-isoquinolin-1-yl-1,3-benzothiazole
CID 59638803
4-(1,3-benzothiazol-2-yl)-N,N-diphenylbenzene-5-id-1-amine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59428677
1-[4-(1,3-benzothiazol-2-yl)phenyl]ethanone
CID 11821106
2-[(E)-1,3-benzothiazol-3-id-2-ylidenemethyl]-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 21030499
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine
CID 155629104
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium
CID 148776748
1-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]ethanone;ethane
CID 165012603
acetic acid;1,3-benzothiazol-2-amine
CID 172786962
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(3-phenylbenzene-6-id-1-yl)thieno[3,2-b]pyridine
CID 155628834
5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155628859
(4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 58797784

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-thiophen-4-id-5-yl)-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-(3,4-dihydro-2H-thiophen-4-id-5-yl)-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 59227850) is 2-(3,4-dihydro-2H-thiophen-4-id-5-yl)-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-(3,4-dihydro-2H-thiophen-4-id-5-yl)-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-(3,4-dihydro-2H-thiophen-4-id-5-yl)-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.[C-]1=C(c2nc3ccccc3s2)SCC1.[Ir].
What is the InChIKey of 2-(3,4-dihydro-2H-thiophen-4-id-5-yl)-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is WVUZBUYZEHAWKE-LWFKIUJUSA-N. The full InChI is InChI=1S/C11H8NS2.C5H8O2.Ir/c1-2-5-9-8(4-1)12-11(14-9)10-6-3-7-13-10;1-4(6)3-5(2)7;/h1-2,4-5H,3,7H2;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 2-(3,4-dihydro-2H-thiophen-4-id-5-yl)-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium?
2-(3,4-dihydro-2H-thiophen-4-id-5-yl)-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 510.66 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-thiophen-4-id-5-yl)-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 59227850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).