2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid

C25H19ClN2O4S — CID 18850290

IUPAC2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid
SMILESCN(C1=NC(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)S1)c1ccccc1C(=O)O
InChIInChI=1S/C25H19ClN2O4S/c1-28(21-5-3-2-4-20(21)24(30)31)25-27-23(29)22(33-25)14-16-8-12-19(13-9-16)32-15-17-6-10-18(26)11-7-17/h2-14H,15H2,1H3,(H,30,31)/b22-14-
InChIKeyUOXIYVLWGFDKID-HMAPJEAMSA-N
MW478.96 g/mol
LogP5.72
Rot. Bonds6

About 2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid

2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid (PubChem CID 18850290) has the molecular formula C25H19ClN2O4S and a molecular weight of 478.96 g/mol. Its IUPAC name is 2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid.

Molecular Properties

Compound Name2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid
PubChem CID18850290
Molecular FormulaC25H19ClN2O4S
Molecular Weight478.96 g/mol
Exact Mass478.08
IUPAC Name2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid
SMILESCN(C1=NC(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)S1)c1ccccc1C(=O)O
InChIInChI=1S/C25H19ClN2O4S/c1-28(21-5-3-2-4-20(21)24(30)31)25-27-23(29)22(33-25)14-16-8-12-19(13-9-16)32-15-17-6-10-18(26)11-7-17/h2-14H,15H2,1H3,(H,30,31)/b22-14-
InChIKeyUOXIYVLWGFDKID-HMAPJEAMSA-N
XLogP5.72
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.96
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid
CID 18850287
2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid
CID 18850294
2-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid
CID 43861423
(5Z)-5-[[4-[(4-methylphenoxy)methyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 68896273
5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3791203
(5Z)-2-(4-methylpiperazin-1-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2000831
N-[(5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6089416
2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124665536
sodium (5Z)-2-(N-phenylanilino)-5-[(6-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazol-4-one
CID 87711215
2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 3562794
3-[(4-chlorophenyl)methyl]-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4070946
(5Z)-5-[[4-[(3-fluoro-4-methylphenyl)methoxy]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 68893528

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid?
The IUPAC name of 2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid (CID 18850290) is 2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid.
What is the SMILES notation for 2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid?
The canonical SMILES for 2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid is CN(C1=NC(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)S1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid?
The InChIKey is UOXIYVLWGFDKID-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H19ClN2O4S/c1-28(21-5-3-2-4-20(21)24(30)31)25-27-23(29)22(33-25)14-16-8-12-19(13-9-16)32-15-17-6-10-18(26)11-7-17/h2-14H,15H2,1H3,(H,30,31)/b22-14-.
What are the key properties of 2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid?
2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid has a molecular weight of 478.96 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]benzoic acid is sourced from PubChem (CID 18850290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).