2-[4-(2-methylpropoxy)phenyl]-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C25H24N4O3S — CID 3846570

IUPAC2-[4-(2-methylpropoxy)phenyl]-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCN1C(=O)C(=c2sc3nc(-c4ccc(OCC(C)C)cc4)nn3c2=O)c2ccccc21
InChIInChI=1S/C25H24N4O3S/c1-4-13-28-19-8-6-5-7-18(19)20(23(28)30)21-24(31)29-25(33-21)26-22(27-29)16-9-11-17(12-10-16)32-14-15(2)3/h5-12,15H,4,13-14H2,1-3H3
InChIKeyMGPAKTKEWZDJJX-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.53
Rot. Bonds6

About 2-[4-(2-methylpropoxy)phenyl]-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

2-[4-(2-methylpropoxy)phenyl]-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3846570) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-[4-(2-methylpropoxy)phenyl]-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-[4-(2-methylpropoxy)phenyl]-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID3846570
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name2-[4-(2-methylpropoxy)phenyl]-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCN1C(=O)C(=c2sc3nc(-c4ccc(OCC(C)C)cc4)nn3c2=O)c2ccccc21
InChIInChI=1S/C25H24N4O3S/c1-4-13-28-19-8-6-5-7-18(19)20(23(28)30)21-24(31)29-25(33-21)26-22(27-29)16-9-11-17(12-10-16)32-14-15(2)3/h5-12,15H,4,13-14H2,1-3H3
InChIKeyMGPAKTKEWZDJJX-UHFFFAOYSA-N
XLogP3.53
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-butoxyphenyl)-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3427056
5-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4989586
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
(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
(5Z)-5-[1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2005761
5-[1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3797900
[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
(5Z)-5-(1-methyl-2-oxoindol-3-ylidene)-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23430953
(5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23430930
(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23430945
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
2-[(3E)-2-oxo-3-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetic acid
CID 6005330

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropoxy)phenyl]-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 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) is 2-[4-(2-methylpropoxy)phenyl]-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-[4-(2-methylpropoxy)phenyl]-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-[4-(2-methylpropoxy)phenyl]-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCN1C(=O)C(=c2sc3nc(-c4ccc(OCC(C)C)cc4)nn3c2=O)c2ccccc21.
What is the InChIKey of 2-[4-(2-methylpropoxy)phenyl]-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is MGPAKTKEWZDJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-4-13-28-19-8-6-5-7-18(19)20(23(28)30)21-24(31)29-25(33-21)26-22(27-29)16-9-11-17(12-10-16)32-14-15(2)3/h5-12,15H,4,13-14H2,1-3H3.
What are the key properties of 2-[4-(2-methylpropoxy)phenyl]-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-[4-(2-methylpropoxy)phenyl]-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 460.56 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropoxy)phenyl]-5-(2-oxo-1-propylindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3846570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).