N-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide

C22H18FN3O6S — CID 39951255

IUPACN-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide
SMILESO=C(CNC(=O)c1ccccc1F)NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C22H18FN3O6S/c23-15-4-2-1-3-14(15)20(28)25-11-19(27)24-7-8-26-21(29)18(33-22(26)30)10-13-5-6-16-17(9-13)32-12-31-16/h1-6,9-10H,7-8,11-12H2,(H,24,27)(H,25,28)/b18-10-
InChIKeyGHHHQINHUTWOHF-ZDLGFXPLSA-N
MW471.47 g/mol
LogP2.14
Rot. Bonds7

About N-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide

N-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide (PubChem CID 39951255) has the molecular formula C22H18FN3O6S and a molecular weight of 471.47 g/mol. Its IUPAC name is N-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide
PubChem CID39951255
Molecular FormulaC22H18FN3O6S
Molecular Weight471.47 g/mol
Exact Mass471.09
IUPAC NameN-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide
SMILESO=C(CNC(=O)c1ccccc1F)NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C22H18FN3O6S/c23-15-4-2-1-3-14(15)20(28)25-11-19(27)24-7-8-26-21(29)18(33-22(26)30)10-13-5-6-16-17(9-13)32-12-31-16/h1-6,9-10H,7-8,11-12H2,(H,24,27)(H,25,28)/b18-10-
InChIKeyGHHHQINHUTWOHF-ZDLGFXPLSA-N
XLogP2.14
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide?
The IUPAC name of N-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide (CID 39951255) is N-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide is O=C(CNC(=O)c1ccccc1F)NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of N-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide?
The InChIKey is GHHHQINHUTWOHF-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H18FN3O6S/c23-15-4-2-1-3-14(15)20(28)25-11-19(27)24-7-8-26-21(29)18(33-22(26)30)10-13-5-6-16-17(9-13)32-12-31-16/h1-6,9-10H,7-8,11-12H2,(H,24,27)(H,25,28)/b18-10-.
What are the key properties of N-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide?
N-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide has a molecular weight of 471.47 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-fluorobenzamide is sourced from PubChem (CID 39951255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).