N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide

C23H21N5O4S — CID 16546856

IUPACN-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)c2ccccc2c1=O
InChIInChI=1S/C23H21N5O4S/c1-2-11-28-21(30)17-8-4-3-7-16(17)19(26-28)20(29)25-10-12-27-22(31)18(33-23(27)32)13-15-6-5-9-24-14-15/h3-9,13-14H,2,10-12H2,1H3,(H,25,29)/b18-13-
InChIKeyPSFPNVWVKMHBCG-AQTBWJFISA-N
MW463.52 g/mol
LogP2.67
Rot. Bonds7

About N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide

N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide (PubChem CID 16546856) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide
PubChem CID16546856
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC NameN-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)c2ccccc2c1=O
InChIInChI=1S/C23H21N5O4S/c1-2-11-28-21(30)17-8-4-3-7-16(17)19(26-28)20(29)25-10-12-27-22(31)18(33-23(27)32)13-15-6-5-9-24-14-15/h3-9,13-14H,2,10-12H2,1H3,(H,25,29)/b18-13-
InChIKeyPSFPNVWVKMHBCG-AQTBWJFISA-N
XLogP2.67
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-methylpyrazine-2-carboxamide
CID 2385938
ethyl 2-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoacetate
CID 2402700
2-butyl-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 2409706
N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 2122433
N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide
CID 2452713
N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide
CID 94332221
N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2122075
N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide
CID 4779578
(5Z)-3-ethyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 18838800
N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2413394
N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 38022233
3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid
CID 5138717

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The IUPAC name of N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide (CID 16546856) is N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide.
What is the SMILES notation for N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The canonical SMILES for N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide is CCCn1nc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)c2ccccc2c1=O.
What is the InChIKey of N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The InChIKey is PSFPNVWVKMHBCG-AQTBWJFISA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-2-11-28-21(30)17-8-4-3-7-16(17)19(26-28)20(29)25-10-12-27-22(31)18(33-23(27)32)13-15-6-5-9-24-14-15/h3-9,13-14H,2,10-12H2,1H3,(H,25,29)/b18-13-.
What are the key properties of N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide?
N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide has a molecular weight of 463.52 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-oxo-3-propylphthalazine-1-carboxamide is sourced from PubChem (CID 16546856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).