N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

C19H15F2N3O4S2 — CID 43054188

IUPACN-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccc(OC(F)F)cc2)C1=O)c1ccc[nH]c1=S
InChIInChI=1S/C19H15F2N3O4S2/c20-18(21)28-12-5-3-11(4-6-12)10-14-17(26)24(19(27)30-14)9-8-22-15(25)13-2-1-7-23-16(13)29/h1-7,10,18H,8-9H2,(H,22,25)(H,23,29)/b14-10-
InChIKeyMXPWCWWCUZJXNZ-UVTDQMKNSA-N
MW451.48 g/mol
LogP3.81
Rot. Bonds7

About N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 43054188) has the molecular formula C19H15F2N3O4S2 and a molecular weight of 451.48 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID43054188
Molecular FormulaC19H15F2N3O4S2
Molecular Weight451.48 g/mol
Exact Mass451.05
IUPAC NameN-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccc(OC(F)F)cc2)C1=O)c1ccc[nH]c1=S
InChIInChI=1S/C19H15F2N3O4S2/c20-18(21)28-12-5-3-11(4-6-12)10-14-17(26)24(19(27)30-14)9-8-22-15(25)13-2-1-7-23-16(13)29/h1-7,10,18H,8-9H2,(H,22,25)(H,23,29)/b14-10-
InChIKeyMXPWCWWCUZJXNZ-UVTDQMKNSA-N
XLogP3.81
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-ethoxybenzamide
CID 26202606
N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 17479739
N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclohexanecarboxamide
CID 27512927
N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrazine-2-carboxamide
CID 2471183
N-[2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 4279625
1-[4-(difluoromethoxy)phenyl]-3-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiourea
CID 2375561
6-chloro-N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyridine-3-carboxamide
CID 27512930
2-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3515184
2-chloro-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7945008
N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 55473902
N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 2469291
2-(4-cyanophenoxy)-N-[2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 55339626

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 43054188) is N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is O=C(NCCN1C(=O)S/C(=C\c2ccc(OC(F)F)cc2)C1=O)c1ccc[nH]c1=S.
What is the InChIKey of N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is MXPWCWWCUZJXNZ-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H15F2N3O4S2/c20-18(21)28-12-5-3-11(4-6-12)10-14-17(26)24(19(27)30-14)9-8-22-15(25)13-2-1-7-23-16(13)29/h1-7,10,18H,8-9H2,(H,22,25)(H,23,29)/b14-10-.
What are the key properties of N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 43054188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).