(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3a,7a-dihydro-1,3-benzothiazole

C18H18IrNO2S- — CID 58958932

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3a,7a-dihydro-1,3-benzothiazole
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccccc1C1=NC2C=CC=CC2S1
InChIInChI=1S/C13H10NS.C5H8O2.Ir/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-4(6)3-5(2)7;/h1-6,8-9,11-12H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeySKWWHFBEDQQWTB-LWFKIUJUSA-N
MW504.63 g/mol
LogP3.88
Rot. Bonds2

About (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3a,7a-dihydro-1,3-benzothiazole

(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3a,7a-dihydro-1,3-benzothiazole (PubChem CID 58958932) has the molecular formula C18H18IrNO2S- and a molecular weight of 504.63 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3a,7a-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3a,7a-dihydro-1,3-benzothiazole
PubChem CID58958932
Molecular FormulaC18H18IrNO2S-
Molecular Weight504.63 g/mol
Exact Mass505.07
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3a,7a-dihydro-1,3-benzothiazole
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccccc1C1=NC2C=CC=CC2S1
InChIInChI=1S/C13H10NS.C5H8O2.Ir/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-4(6)3-5(2)7;/h1-6,8-9,11-12H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeySKWWHFBEDQQWTB-LWFKIUJUSA-N
XLogP3.88
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-hydroxypent-3-en-2-one;phenylbenzene;platinum(2+)
CID 158441264
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
(Z)-4-hydroxypent-3-en-2-one;iridium;6-methyl-4-phenylthieno[3,2-c]pyridine
CID 155785071
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylselenopheno[3,2-b]pyridine
CID 166039650
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine
CID 155629104
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
(Z)-4-hydroxypent-3-en-2-one;iridium;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine
CID 155629226
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylfuro[2,3-c]pyridine
CID 153474938
4-hydroxypent-3-en-2-one;bis(iridium);3-phenyl-[1,2]thiazolo[4,5-c]pyridine;bis(3-phenyl-[1,2]thiazolo[4,5-c]pyridine)
CID 158242954
5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine
CID 159349162
iridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine
CID 59357334
4,5-dimethyl-13-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 170678751

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3a,7a-dihydro-1,3-benzothiazole?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3a,7a-dihydro-1,3-benzothiazole (CID 58958932) is (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3a,7a-dihydro-1,3-benzothiazole.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3a,7a-dihydro-1,3-benzothiazole?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3a,7a-dihydro-1,3-benzothiazole is CC(=O)/C=C(/C)O.[Ir].[c-]1ccccc1C1=NC2C=CC=CC2S1.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3a,7a-dihydro-1,3-benzothiazole?
The InChIKey is SKWWHFBEDQQWTB-LWFKIUJUSA-N. The full InChI is InChI=1S/C13H10NS.C5H8O2.Ir/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-4(6)3-5(2)7;/h1-6,8-9,11-12H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3a,7a-dihydro-1,3-benzothiazole?
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3a,7a-dihydro-1,3-benzothiazole has a molecular weight of 504.63 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3a,7a-dihydro-1,3-benzothiazole is sourced from PubChem (CID 58958932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).