bis(1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;5-(1,3-thiazol-2-yl)-1,2-oxazole-3-carboxylic acid

C64H57N15O13S3 — CID 172967043

IUPACbis(1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;5-(1,3-thiazol-2-yl)-1,2-oxazole-3-carboxylic acid
SMILESCCCN1C(=O)CC2Cc3c(/C(N)=N/O)cccc3C21.O=C(O)c1cc(-c2nccs2)on1.O=C1CC2Cc3c(-c4noc(-c5cc(-c6nccs6)on5)n4)cccc3C2N1CCO.O=C1CC2Cc3c(-c4noc(-c5cc(-c6nccs6)on5)n4)cccc3C2N1CCO
InChIInChI=1S/2C21H17N5O4S.C15H19N3O2.C7H4N2O3S/c2*27-6-5-26-17(28)9-11-8-14-12(18(11)26)2-1-3-13(14)19-23-20(30-25-19)15-10-16(29-24-15)21-22-4-7-31-21;1-2-6-18-13(19)8-9-7-12-10(14(9)18)4-3-5-11(12)15(16)17-20;10-7(11)4-3-5(12-9-4)6-8-1-2-13-6/h2*1-4,7,10-11,18,27H,5-6,8-9H2;3-5,9,14,20H,2,6-8H2,1H3,(H2,16,17);1-3H,(H,10,11)
InChIKeyCEWMDQAKJOUHAU-UHFFFAOYSA-N
MW1340.45 g/mol
LogP9.04
Rot. Bonds15

About bis(1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;5-(1,3-thiazol-2-yl)-1,2-oxazole-3-carboxylic acid

bis(1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;5-(1,3-thiazol-2-yl)-1,2-oxazole-3-carboxylic acid (PubChem CID 172967043) has the molecular formula C64H57N15O13S3 and a molecular weight of 1340.45 g/mol. Its IUPAC name is bis(1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;5-(1,3-thiazol-2-yl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Namebis(1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;5-(1,3-thiazol-2-yl)-1,2-oxazole-3-carboxylic acid
PubChem CID172967043
Molecular FormulaC64H57N15O13S3
Molecular Weight1340.45 g/mol
Exact Mass1339.34
IUPAC Namebis(1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;5-(1,3-thiazol-2-yl)-1,2-oxazole-3-carboxylic acid
SMILESCCCN1C(=O)CC2Cc3c(/C(N)=N/O)cccc3C21.O=C(O)c1cc(-c2nccs2)on1.O=C1CC2Cc3c(-c4noc(-c5cc(-c6nccs6)on5)n4)cccc3C2N1CCO.O=C1CC2Cc3c(-c4noc(-c5cc(-c6nccs6)on5)n4)cccc3C2N1CCO
InChIInChI=1S/2C21H17N5O4S.C15H19N3O2.C7H4N2O3S/c2*27-6-5-26-17(28)9-11-8-14-12(18(11)26)2-1-3-13(14)19-23-20(30-25-19)15-10-16(29-24-15)21-22-4-7-31-21;1-2-6-18-13(19)8-9-7-12-10(14(9)18)4-3-5-11(12)15(16)17-20;10-7(11)4-3-5(12-9-4)6-8-1-2-13-6/h2*1-4,7,10-11,18,27H,5-6,8-9H2;3-5,9,14,20H,2,6-8H2,1H3,(H2,16,17);1-3H,(H,10,11)
InChIKeyCEWMDQAKJOUHAU-UHFFFAOYSA-N
XLogP9.04
TPSA391.90 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001340.45
LogP ≤ 59.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;5-(1,3-thiazol-2-yl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of bis(1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;5-(1,3-thiazol-2-yl)-1,2-oxazole-3-carboxylic acid (CID 172967043) is bis(1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;5-(1,3-thiazol-2-yl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for bis(1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;5-(1,3-thiazol-2-yl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for bis(1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;5-(1,3-thiazol-2-yl)-1,2-oxazole-3-carboxylic acid is CCCN1C(=O)CC2Cc3c(/C(N)=N/O)cccc3C21.O=C(O)c1cc(-c2nccs2)on1.O=C1CC2Cc3c(-c4noc(-c5cc(-c6nccs6)on5)n4)cccc3C2N1CCO.O=C1CC2Cc3c(-c4noc(-c5cc(-c6nccs6)on5)n4)cccc3C2N1CCO.
What is the InChIKey of bis(1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;5-(1,3-thiazol-2-yl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is CEWMDQAKJOUHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H17N5O4S.C15H19N3O2.C7H4N2O3S/c2*27-6-5-26-17(28)9-11-8-14-12(18(11)26)2-1-3-13(14)19-23-20(30-25-19)15-10-16(29-24-15)21-22-4-7-31-21;1-2-6-18-13(19)8-9-7-12-10(14(9)18)4-3-5-11(12)15(16)17-20;10-7(11)4-3-5(12-9-4)6-8-1-2-13-6/h2*1-4,7,10-11,18,27H,5-6,8-9H2;3-5,9,14,20H,2,6-8H2,1H3,(H2,16,17);1-3H,(H,10,11).
What are the key properties of bis(1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;5-(1,3-thiazol-2-yl)-1,2-oxazole-3-carboxylic acid?
bis(1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;5-(1,3-thiazol-2-yl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 1340.45 g/mol, XLogP of 9.04, 15 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(2-hydroxyethyl)-5-[5-[5-(1,3-thiazol-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;5-(1,3-thiazol-2-yl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 172967043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).