(6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(1,3-thiazol-2-ylmethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one

C27H26N4O3S — CID 139402505

IUPAC(6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(1,3-thiazol-2-ylmethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one
SMILESC=CC(=O)/C(O)=C1/C(=O)N(Cc2nccs2)CN(C2c3ccccc3CCc3ccccc32)N1C
InChIInChI=1S/C27H26N4O3S/c1-3-22(32)26(33)25-27(34)30(16-23-28-14-15-35-23)17-31(29(25)2)24-20-10-6-4-8-18(20)12-13-19-9-5-7-11-21(19)24/h3-11,14-15,24,33H,1,12-13,16-17H2,2H3/b26-25+
InChIKeyQROPJCHZDHZJBI-OCEACIFDSA-N
MW486.60 g/mol
LogP4.00
Rot. Bonds5

About (6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(1,3-thiazol-2-ylmethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one

(6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(1,3-thiazol-2-ylmethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one (PubChem CID 139402505) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is (6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(1,3-thiazol-2-ylmethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one.

Molecular Properties

Compound Name(6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(1,3-thiazol-2-ylmethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one
PubChem CID139402505
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name(6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(1,3-thiazol-2-ylmethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one
SMILESC=CC(=O)/C(O)=C1/C(=O)N(Cc2nccs2)CN(C2c3ccccc3CCc3ccccc32)N1C
InChIInChI=1S/C27H26N4O3S/c1-3-22(32)26(33)25-27(34)30(16-23-28-14-15-35-23)17-31(29(25)2)24-20-10-6-4-8-18(20)12-13-19-9-5-7-11-21(19)24/h3-11,14-15,24,33H,1,12-13,16-17H2,2H3/b26-25+
InChIKeyQROPJCHZDHZJBI-OCEACIFDSA-N
XLogP4.00
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(2-methylsulfonylethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one
CID 139402392
(6E)-4-(3-fluoropropyl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one
CID 155248311
(6E)-2-(5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-propan-2-yl-1,2,4-triazinan-5-one
CID 139402464
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1,3-thiazol-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368763
(6E)-2-(10-chloro-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-propan-2-yl-1,2,4-triazinan-5-one
CID 155248410
5-hydroxy-3-(2-methoxyethyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyridazino[6,1-f][1,2,4]triazine-4,6-dione
CID 172970445
5-hydroxy-3-(2-hydroxyethyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368790
1-(1,3-thiazol-2-yl)but-3-en-2-one
CID 103453622
3-phenyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione
CID 64965757
5-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 134385264
3-phenyl-1-(1,3-thiazol-2-ylmethyl)piperazine-2,5-dione
CID 64965734
5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[2-(trifluoromethoxy)ethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368725

Frequently Asked Questions

What is the IUPAC name of (6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(1,3-thiazol-2-ylmethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one?
The IUPAC name of (6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(1,3-thiazol-2-ylmethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one (CID 139402505) is (6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(1,3-thiazol-2-ylmethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one.
What is the SMILES notation for (6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(1,3-thiazol-2-ylmethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one?
The canonical SMILES for (6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(1,3-thiazol-2-ylmethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one is C=CC(=O)/C(O)=C1/C(=O)N(Cc2nccs2)CN(C2c3ccccc3CCc3ccccc32)N1C.
What is the InChIKey of (6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(1,3-thiazol-2-ylmethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one?
The InChIKey is QROPJCHZDHZJBI-OCEACIFDSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-3-22(32)26(33)25-27(34)30(16-23-28-14-15-35-23)17-31(29(25)2)24-20-10-6-4-8-18(20)12-13-19-9-5-7-11-21(19)24/h3-11,14-15,24,33H,1,12-13,16-17H2,2H3/b26-25+.
What are the key properties of (6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(1,3-thiazol-2-ylmethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one?
(6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(1,3-thiazol-2-ylmethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one has a molecular weight of 486.60 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(1,3-thiazol-2-ylmethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one is sourced from PubChem (CID 139402505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).