[3-[(5Z)-6-oxo-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate

C27H20N4O4S — CID 34360258

IUPAC[3-[(5Z)-6-oxo-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate
SMILESCCCN1C(=O)/C(=c2\sc3nc(-c4cc5ccccc5cc4OC(C)=O)nn3c2=O)c2ccccc21
InChIInChI=1S/C27H20N4O4S/c1-3-12-30-20-11-7-6-10-18(20)22(25(30)33)23-26(34)31-27(36-23)28-24(29-31)19-13-16-8-4-5-9-17(16)14-21(19)35-15(2)32/h4-11,13-14H,3,12H2,1-2H3/b23-22-
InChIKeyZTOWOVHOJXKINP-FCQUAONHSA-N
MW496.55 g/mol
LogP3.57
Rot. Bonds4

About [3-[(5Z)-6-oxo-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate

[3-[(5Z)-6-oxo-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate (PubChem CID 34360258) has the molecular formula C27H20N4O4S and a molecular weight of 496.55 g/mol. Its IUPAC name is [3-[(5Z)-6-oxo-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[3-[(5Z)-6-oxo-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate
PubChem CID34360258
Molecular FormulaC27H20N4O4S
Molecular Weight496.55 g/mol
Exact Mass496.12
IUPAC Name[3-[(5Z)-6-oxo-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate
SMILESCCCN1C(=O)/C(=c2\sc3nc(-c4cc5ccccc5cc4OC(C)=O)nn3c2=O)c2ccccc21
InChIInChI=1S/C27H20N4O4S/c1-3-12-30-20-11-7-6-10-18(20)22(25(30)33)23-26(34)31-27(36-23)28-24(29-31)19-13-16-8-4-5-9-17(16)14-21(19)35-15(2)32/h4-11,13-14H,3,12H2,1-2H3/b23-22-
InChIKeyZTOWOVHOJXKINP-FCQUAONHSA-N
XLogP3.57
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-[(5Z)-6-oxo-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate with MolForge

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Related Compounds

[2-[(5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 18804634
2-[4-(2-methylpropoxy)phenyl]-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3846570
[2-[(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 18804633
[2-[(5Z)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 18804635
[2-[(5Z)-6-oxo-5-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]indol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 18804638
2-(4-butoxyphenyl)-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3427056
2-[(3Z)-3-[2-(4-methoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetamide
CID 18804362
(5Z)-2-(4-bromophenyl)-5-(1-heptyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804482
2-[3-(2-naphthalen-1-yl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)-2-oxoindol-1-yl]acetate
CID 4081695
2-[2-oxo-3-[6-oxo-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetamide
CID 5008558
2-(1-butyl-2-oxoindol-3-ylidene)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3875195
5-[1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4678264

Frequently Asked Questions

What is the IUPAC name of [3-[(5Z)-6-oxo-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate?
The IUPAC name of [3-[(5Z)-6-oxo-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate (CID 34360258) is [3-[(5Z)-6-oxo-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate.
What is the SMILES notation for [3-[(5Z)-6-oxo-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate?
The canonical SMILES for [3-[(5Z)-6-oxo-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate is CCCN1C(=O)/C(=c2\sc3nc(-c4cc5ccccc5cc4OC(C)=O)nn3c2=O)c2ccccc21.
What is the InChIKey of [3-[(5Z)-6-oxo-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate?
The InChIKey is ZTOWOVHOJXKINP-FCQUAONHSA-N. The full InChI is InChI=1S/C27H20N4O4S/c1-3-12-30-20-11-7-6-10-18(20)22(25(30)33)23-26(34)31-27(36-23)28-24(29-31)19-13-16-8-4-5-9-17(16)14-21(19)35-15(2)32/h4-11,13-14H,3,12H2,1-2H3/b23-22-.
What are the key properties of [3-[(5Z)-6-oxo-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate?
[3-[(5Z)-6-oxo-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate has a molecular weight of 496.55 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5Z)-6-oxo-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalen-2-yl] acetate is sourced from PubChem (CID 34360258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).