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

C18H14F2N4O4S — CID 2471183

IUPACN-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrazine-2-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccc(OC(F)F)cc2)C1=O)c1cnccn1
InChIInChI=1S/C18H14F2N4O4S/c19-17(20)28-12-3-1-11(2-4-12)9-14-16(26)24(18(27)29-14)8-7-23-15(25)13-10-21-5-6-22-13/h1-6,9-10,17H,7-8H2,(H,23,25)/b14-9-
InChIKeyVRTCQXKYQKJIHG-ZROIWOOFSA-N
MW420.40 g/mol
LogP2.54
Rot. Bonds7

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

N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrazine-2-carboxamide (PubChem CID 2471183) has the molecular formula C18H14F2N4O4S and a molecular weight of 420.40 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrazine-2-carboxamide
PubChem CID2471183
Molecular FormulaC18H14F2N4O4S
Molecular Weight420.40 g/mol
Exact Mass420.07
IUPAC NameN-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrazine-2-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccc(OC(F)F)cc2)C1=O)c1cnccn1
InChIInChI=1S/C18H14F2N4O4S/c19-17(20)28-12-3-1-11(2-4-12)9-14-16(26)24(18(27)29-14)8-7-23-15(25)13-10-21-5-6-22-13/h1-6,9-10,17H,7-8H2,(H,23,25)/b14-9-
InChIKeyVRTCQXKYQKJIHG-ZROIWOOFSA-N
XLogP2.54
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
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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Related Compounds

N-[2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 4279625
6-chloro-N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyridine-3-carboxamide
CID 27512930
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]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 43054188
N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclohexanecarboxamide
CID 27512927
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyridine-2-carboxamide
CID 4812379
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
1-[4-(difluoromethoxy)phenyl]-3-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiourea
CID 2375561
5-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrazine-2-carboxamide
CID 7921255
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

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]pyrazine-2-carboxamide?
The IUPAC name of N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrazine-2-carboxamide (CID 2471183) is N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrazine-2-carboxamide is O=C(NCCN1C(=O)S/C(=C\c2ccc(OC(F)F)cc2)C1=O)c1cnccn1.
What is the InChIKey of N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrazine-2-carboxamide?
The InChIKey is VRTCQXKYQKJIHG-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H14F2N4O4S/c19-17(20)28-12-3-1-11(2-4-12)9-14-16(26)24(18(27)29-14)8-7-23-15(25)13-10-21-5-6-22-13/h1-6,9-10,17H,7-8H2,(H,23,25)/b14-9-.
What are the key properties of N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrazine-2-carboxamide?
N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrazine-2-carboxamide has a molecular weight of 420.40 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]pyrazine-2-carboxamide is sourced from PubChem (CID 2471183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).