N-[1-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-cyclopropylacetamide

C26H22ClF2N5O4S — CID 153409060

IUPACN-[1-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-cyclopropylacetamide
SMILESCC(=O)N(C1CC1)C(N1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C26H22ClF2N5O4S/c1-15(35)33(19-7-8-19)24(34-23(36)22(39-25(34)37)10-16-2-4-17(27)5-3-16)26(38,12-32-14-30-13-31-32)20-9-6-18(28)11-21(20)29/h2-6,9-11,13-14,19,24,38H,7-8,12H2,1H3/b22-10-
InChIKeyQKXMOFHQUNZIRO-YVNNLAQVSA-N
MW574.01 g/mol
LogP4.17
Rot. Bonds8

About N-[1-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-cyclopropylacetamide

N-[1-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-cyclopropylacetamide (PubChem CID 153409060) has the molecular formula C26H22ClF2N5O4S and a molecular weight of 574.01 g/mol. Its IUPAC name is N-[1-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-cyclopropylacetamide.

Molecular Properties

Compound NameN-[1-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-cyclopropylacetamide
PubChem CID153409060
Molecular FormulaC26H22ClF2N5O4S
Molecular Weight574.01 g/mol
Exact Mass573.10
IUPAC NameN-[1-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-cyclopropylacetamide
SMILESCC(=O)N(C1CC1)C(N1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C26H22ClF2N5O4S/c1-15(35)33(19-7-8-19)24(34-23(36)22(39-25(34)37)10-16-2-4-17(27)5-3-16)26(38,12-32-14-30-13-31-32)20-9-6-18(28)11-21(20)29/h2-6,9-11,13-14,19,24,38H,7-8,12H2,1H3/b22-10-
InChIKeyQKXMOFHQUNZIRO-YVNNLAQVSA-N
XLogP4.17
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.01
LogP ≤ 54.17
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

(5E)-5-[(4-chlorophenyl)methylidene]-3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,3-thiazolidine-2,4-dione
CID 163286101
5-[(4-chlorophenyl)methylidene]-3-[5-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-4-oxopentyl]-1,3-thiazolidine-2,4-dione
CID 153409052
(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 154929013
(2R,3R)-3-[[1-(3-chlorophenyl)piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 53358382
(2R,3R)-3-[[2-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]phosphanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 16683929
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
3-[(4-chlorophenyl)methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10982104
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,5-difluorobenzamide
CID 15723994
3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 163286049
(2R,3R)-3-[[2-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10792398
(2R,3R)-2-(2,4-difluorophenyl)-3-[methyl-(1-phenylpiperidin-4-yl)amino]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 53358493

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-cyclopropylacetamide?
The IUPAC name of N-[1-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-cyclopropylacetamide (CID 153409060) is N-[1-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-cyclopropylacetamide.
What is the SMILES notation for N-[1-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-cyclopropylacetamide?
The canonical SMILES for N-[1-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-cyclopropylacetamide is CC(=O)N(C1CC1)C(N1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of N-[1-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-cyclopropylacetamide?
The InChIKey is QKXMOFHQUNZIRO-YVNNLAQVSA-N. The full InChI is InChI=1S/C26H22ClF2N5O4S/c1-15(35)33(19-7-8-19)24(34-23(36)22(39-25(34)37)10-16-2-4-17(27)5-3-16)26(38,12-32-14-30-13-31-32)20-9-6-18(28)11-21(20)29/h2-6,9-11,13-14,19,24,38H,7-8,12H2,1H3/b22-10-.
What are the key properties of N-[1-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-cyclopropylacetamide?
N-[1-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-cyclopropylacetamide has a molecular weight of 574.01 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-cyclopropylacetamide is sourced from PubChem (CID 153409060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).