2-[(E)-1,3-benzothiazol-3-id-2-ylidenemethyl]-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium

C20H17IrN2O2S2- — CID 21030499

IUPAC2-[(E)-1,3-benzothiazol-3-id-2-ylidenemethyl]-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESC(=C1\[N-]c2ccccc2S1)\c1nc2ccccc2s1.CC(=O)/C=C(/C)O.[Ir]
InChIInChI=1S/C15H9N2S2.C5H8O2.Ir/c1-3-7-12-10(5-1)16-14(18-12)9-15-17-11-6-2-4-8-13(11)19-15;1-4(6)3-5(2)7;/h1-9H;3,6H,1-2H3;/q-1;;/b14-9+;4-3-;
InChIKeyJBBTWXSHHUYONY-PWHSIBMXSA-N
MW573.72 g/mol
LogP6.44
Rot. Bonds2

About 2-[(E)-1,3-benzothiazol-3-id-2-ylidenemethyl]-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium

2-[(E)-1,3-benzothiazol-3-id-2-ylidenemethyl]-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 21030499) has the molecular formula C20H17IrN2O2S2- and a molecular weight of 573.72 g/mol. Its IUPAC name is 2-[(E)-1,3-benzothiazol-3-id-2-ylidenemethyl]-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-[(E)-1,3-benzothiazol-3-id-2-ylidenemethyl]-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID21030499
Molecular FormulaC20H17IrN2O2S2-
Molecular Weight573.72 g/mol
Exact Mass574.04
IUPAC Name2-[(E)-1,3-benzothiazol-3-id-2-ylidenemethyl]-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESC(=C1\[N-]c2ccccc2S1)\c1nc2ccccc2s1.CC(=O)/C=C(/C)O.[Ir]
InChIInChI=1S/C15H9N2S2.C5H8O2.Ir/c1-3-7-12-10(5-1)16-14(18-12)9-15-17-11-6-2-4-8-13(11)19-15;1-4(6)3-5(2)7;/h1-9H;3,6H,1-2H3;/q-1;;/b14-9+;4-3-;
InChIKeyJBBTWXSHHUYONY-PWHSIBMXSA-N
XLogP6.44
TPSA64.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.72
LogP ≤ 56.44
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'}

Analyze 2-[(E)-1,3-benzothiazol-3-id-2-ylidenemethyl]-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;2-isoquinolin-1-yl-1,3-benzothiazole
CID 59638803
2-(3,4-dihydro-2H-thiophen-4-id-5-yl)-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59227850
acetic acid;1,3-benzothiazol-2-amine
CID 172786962
4-(1,3-benzothiazol-2-yl)-N,N-diphenylbenzene-5-id-1-amine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59428677
(E)-3-(1,3-benzothiazol-2-yl)-2-phenylprop-2-enoic acid
CID 13082335
5-(3,5-dimethylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;4-hydroxypent-3-en-2-one;iridium
CID 159166986
2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 168815621
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium
CID 148776748
1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one
CID 51508743
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine
CID 155629104
(NZ)-N-(1,3-benzothiazol-2-ylmethylidene)hydroxylamine
CID 135703658
2-(2,2-dibromoethenyl)-1,3-benzothiazole
CID 139773786

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1,3-benzothiazol-3-id-2-ylidenemethyl]-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-[(E)-1,3-benzothiazol-3-id-2-ylidenemethyl]-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 21030499) is 2-[(E)-1,3-benzothiazol-3-id-2-ylidenemethyl]-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-[(E)-1,3-benzothiazol-3-id-2-ylidenemethyl]-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-[(E)-1,3-benzothiazol-3-id-2-ylidenemethyl]-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium is C(=C1\[N-]c2ccccc2S1)\c1nc2ccccc2s1.CC(=O)/C=C(/C)O.[Ir].
What is the InChIKey of 2-[(E)-1,3-benzothiazol-3-id-2-ylidenemethyl]-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is JBBTWXSHHUYONY-PWHSIBMXSA-N. The full InChI is InChI=1S/C15H9N2S2.C5H8O2.Ir/c1-3-7-12-10(5-1)16-14(18-12)9-15-17-11-6-2-4-8-13(11)19-15;1-4(6)3-5(2)7;/h1-9H;3,6H,1-2H3;/q-1;;/b14-9+;4-3-;.
What are the key properties of 2-[(E)-1,3-benzothiazol-3-id-2-ylidenemethyl]-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium?
2-[(E)-1,3-benzothiazol-3-id-2-ylidenemethyl]-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 573.72 g/mol, XLogP of 6.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1,3-benzothiazol-3-id-2-ylidenemethyl]-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 21030499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).