(Z)-4-hydroxypent-3-en-2-one;iridium;2-isoquinolin-1-yl-1,3-benzothiazole

C21H18IrN2O2S — CID 59638803

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;2-isoquinolin-1-yl-1,3-benzothiazole
SMILESCC(=O)/C=C(/C)O.[Ir].c1ccc2c(-c3nc4ccccc4s3)nccc2c1
InChIInChI=1S/C16H10N2S.C5H8O2.Ir/c1-2-6-12-11(5-1)9-10-17-15(12)16-18-13-7-3-4-8-14(13)19-16;1-4(6)3-5(2)7;/h1-10H;3,6H,1-2H3;/b;4-3-;
InChIKeyXUHIJJLWJZJYRI-LWFKIUJUSA-N
MW554.67 g/mol
LogP5.55
Rot. Bonds2

About (Z)-4-hydroxypent-3-en-2-one;iridium;2-isoquinolin-1-yl-1,3-benzothiazole

(Z)-4-hydroxypent-3-en-2-one;iridium;2-isoquinolin-1-yl-1,3-benzothiazole (PubChem CID 59638803) has the molecular formula C21H18IrN2O2S and a molecular weight of 554.67 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;2-isoquinolin-1-yl-1,3-benzothiazole.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;2-isoquinolin-1-yl-1,3-benzothiazole
PubChem CID59638803
Molecular FormulaC21H18IrN2O2S
Molecular Weight554.67 g/mol
Exact Mass555.07
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;2-isoquinolin-1-yl-1,3-benzothiazole
SMILESCC(=O)/C=C(/C)O.[Ir].c1ccc2c(-c3nc4ccccc4s3)nccc2c1
InChIInChI=1S/C16H10N2S.C5H8O2.Ir/c1-2-6-12-11(5-1)9-10-17-15(12)16-18-13-7-3-4-8-14(13)19-16;1-4(6)3-5(2)7;/h1-10H;3,6H,1-2H3;/b;4-3-;
InChIKeyXUHIJJLWJZJYRI-LWFKIUJUSA-N
XLogP5.55
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

5-acetyl-2-isoquinolin-1-yl-1,3-thiazole-4-carboxylic acid
CID 106696372
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole
CID 161198840
4-hydroxypent-3-en-2-one;1-indol-1-id-2-ylisoquinoline;iridium
CID 163765492
2-(3,4-dihydro-2H-thiophen-4-id-5-yl)-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59227850
(Z)-4-hydroxypent-3-en-2-one;iridium;1-(2,4,5-trifluorobenzene-6-id-1-yl)isoquinoline
CID 59476034
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylquinoline)
CID 159707573
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;2-phenylquinoline
CID 161379115
pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-phenylisoquinoline;3-phenylisoquinoline;2-phenylpyridine;1-(3H-pyridin-3-id-4-yl)isoquinoline
CID 158248184
2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113306488
4-(1,3-benzothiazol-2-yl)-N,N-diphenylbenzene-5-id-1-amine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59428677
2-isoquinolin-1-yl-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114359989
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-isoquinolin-1-yl-1,3-benzothiazole?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-isoquinolin-1-yl-1,3-benzothiazole (CID 59638803) is (Z)-4-hydroxypent-3-en-2-one;iridium;2-isoquinolin-1-yl-1,3-benzothiazole.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;2-isoquinolin-1-yl-1,3-benzothiazole?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;2-isoquinolin-1-yl-1,3-benzothiazole is CC(=O)/C=C(/C)O.[Ir].c1ccc2c(-c3nc4ccccc4s3)nccc2c1.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;2-isoquinolin-1-yl-1,3-benzothiazole?
The InChIKey is XUHIJJLWJZJYRI-LWFKIUJUSA-N. The full InChI is InChI=1S/C16H10N2S.C5H8O2.Ir/c1-2-6-12-11(5-1)9-10-17-15(12)16-18-13-7-3-4-8-14(13)19-16;1-4(6)3-5(2)7;/h1-10H;3,6H,1-2H3;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;2-isoquinolin-1-yl-1,3-benzothiazole?
(Z)-4-hydroxypent-3-en-2-one;iridium;2-isoquinolin-1-yl-1,3-benzothiazole has a molecular weight of 554.67 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;2-isoquinolin-1-yl-1,3-benzothiazole is sourced from PubChem (CID 59638803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).