(5E)-5-[1-[3-[2-[4-butanimidoyl-2-(3,4-dimethoxyphenyl)-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione

C30H33N5O6S — CID 143044553

IUPAC(5E)-5-[1-[3-[2-[4-butanimidoyl-2-(3,4-dimethoxyphenyl)-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
SMILES[H]/N=C(\CCC)c1nc(-c2ccc(OC)c(OC)c2)n(CCOc2cccc(/C(C)=C3/SC(=O)NC3=O)c2)c(=O)c1NC
InChIInChI=1S/C30H33N5O6S/c1-6-8-21(31)24-25(32-3)29(37)35(27(33-24)19-11-12-22(39-4)23(16-19)40-5)13-14-41-20-10-7-9-18(15-20)17(2)26-28(36)34-30(38)42-26/h7,9-12,15-16,31-32H,6,8,13-14H2,1-5H3,(H,34,36,38)/b26-17+,31-21+
InChIKeyOKRBJYUVQOFBCL-PBCHQVSGSA-N
MW591.69 g/mol
LogP4.93
Rot. Bonds12

About (5E)-5-[1-[3-[2-[4-butanimidoyl-2-(3,4-dimethoxyphenyl)-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[1-[3-[2-[4-butanimidoyl-2-(3,4-dimethoxyphenyl)-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 143044553) has the molecular formula C30H33N5O6S and a molecular weight of 591.69 g/mol. Its IUPAC name is (5E)-5-[1-[3-[2-[4-butanimidoyl-2-(3,4-dimethoxyphenyl)-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[1-[3-[2-[4-butanimidoyl-2-(3,4-dimethoxyphenyl)-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
PubChem CID143044553
Molecular FormulaC30H33N5O6S
Molecular Weight591.69 g/mol
Exact Mass591.22
IUPAC Name(5E)-5-[1-[3-[2-[4-butanimidoyl-2-(3,4-dimethoxyphenyl)-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
SMILES[H]/N=C(\CCC)c1nc(-c2ccc(OC)c(OC)c2)n(CCOc2cccc(/C(C)=C3/SC(=O)NC3=O)c2)c(=O)c1NC
InChIInChI=1S/C30H33N5O6S/c1-6-8-21(31)24-25(32-3)29(37)35(27(33-24)19-11-12-22(39-4)23(16-19)40-5)13-14-41-20-10-7-9-18(15-20)17(2)26-28(36)34-30(38)42-26/h7,9-12,15-16,31-32H,6,8,13-14H2,1-5H3,(H,34,36,38)/b26-17+,31-21+
InChIKeyOKRBJYUVQOFBCL-PBCHQVSGSA-N
XLogP4.93
TPSA144.63 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethylamino]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
CID 72977325
5-[1-[3-chloro-4-[2-[5-(3,4-difluorophenyl)-1,3-dimethyl-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
CID 72749349
2-[3-[2-[4-butanimidoyl-2-methyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]-4-chlorophenoxy]-2-methylbutanoic acid
CID 143199288
5-[1-[4-[2-[5-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl]ethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 91365019
N-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]-3-propoxybenzamide
CID 35345895
2-(4-bromophenyl)-3-[2-(3-methoxyphenoxy)ethyl]quinazolin-4-one
CID 15991202
6-[4-(4-acetylanilino)butyl]-5-(3,4-dimethoxyphenyl)-1,3-dimethyl-3-propyl-2H-pyrazolo[4,3-d]pyrimidin-7-one
CID 143039678
N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-propoxybenzamide
CID 30330604
3-[2-(2,6-dimethoxyphenoxy)ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 3534114
3-(3,4-dimethoxyphenyl)-1-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110597204
(5E)-5-[1-[4-[2-[6-fluoro-2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
CID 11284236
N-[4-[[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 135834678

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[1-[3-[2-[4-butanimidoyl-2-(3,4-dimethoxyphenyl)-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[1-[3-[2-[4-butanimidoyl-2-(3,4-dimethoxyphenyl)-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione (CID 143044553) is (5E)-5-[1-[3-[2-[4-butanimidoyl-2-(3,4-dimethoxyphenyl)-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[1-[3-[2-[4-butanimidoyl-2-(3,4-dimethoxyphenyl)-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[1-[3-[2-[4-butanimidoyl-2-(3,4-dimethoxyphenyl)-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione is [H]/N=C(\CCC)c1nc(-c2ccc(OC)c(OC)c2)n(CCOc2cccc(/C(C)=C3/SC(=O)NC3=O)c2)c(=O)c1NC.
What is the InChIKey of (5E)-5-[1-[3-[2-[4-butanimidoyl-2-(3,4-dimethoxyphenyl)-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is OKRBJYUVQOFBCL-PBCHQVSGSA-N. The full InChI is InChI=1S/C30H33N5O6S/c1-6-8-21(31)24-25(32-3)29(37)35(27(33-24)19-11-12-22(39-4)23(16-19)40-5)13-14-41-20-10-7-9-18(15-20)17(2)26-28(36)34-30(38)42-26/h7,9-12,15-16,31-32H,6,8,13-14H2,1-5H3,(H,34,36,38)/b26-17+,31-21+.
What are the key properties of (5E)-5-[1-[3-[2-[4-butanimidoyl-2-(3,4-dimethoxyphenyl)-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[1-[3-[2-[4-butanimidoyl-2-(3,4-dimethoxyphenyl)-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 591.69 g/mol, XLogP of 4.93, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[1-[3-[2-[4-butanimidoyl-2-(3,4-dimethoxyphenyl)-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 143044553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).