N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C21H23N3O7S — CID 2514797

IUPACN-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCOc1cc(/C=C2\SC(=O)N(CCNC(=O)c3c(C)noc3C)C2=O)cc(OC)c1OC
InChIInChI=1S/C21H23N3O7S/c1-11-17(12(2)31-23-11)19(25)22-6-7-24-20(26)16(32-21(24)27)10-13-8-14(28-3)18(30-5)15(9-13)29-4/h8-10H,6-7H2,1-5H3,(H,22,25)/b16-10-
InChIKeySRMNLTNVQSSBAN-YBEGLDIGSA-N
MW461.50 g/mol
LogP2.78
Rot. Bonds8

About N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 2514797) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID2514797
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC NameN-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCOc1cc(/C=C2\SC(=O)N(CCNC(=O)c3c(C)noc3C)C2=O)cc(OC)c1OC
InChIInChI=1S/C21H23N3O7S/c1-11-17(12(2)31-23-11)19(25)22-6-7-24-20(26)16(32-21(24)27)10-13-8-14(28-3)18(30-5)15(9-13)29-4/h8-10H,6-7H2,1-5H3,(H,22,25)/b16-10-
InChIKeySRMNLTNVQSSBAN-YBEGLDIGSA-N
XLogP2.78
TPSA120.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 2514797) is N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is COc1cc(/C=C2\SC(=O)N(CCNC(=O)c3c(C)noc3C)C2=O)cc(OC)c1OC.
What is the InChIKey of N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is SRMNLTNVQSSBAN-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-11-17(12(2)31-23-11)19(25)22-6-7-24-20(26)16(32-21(24)27)10-13-8-14(28-3)18(30-5)15(9-13)29-4/h8-10H,6-7H2,1-5H3,(H,22,25)/b16-10-.
What are the key properties of N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 461.50 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2514797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).