3-(4-chloro-N-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid

C19H14ClN3O5S — CID 72708913

IUPAC3-(4-chloro-N-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid
SMILESO=C(O)CCN(C1=NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S1)c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClN3O5S/c20-13-3-7-14(8-4-13)22(10-9-17(24)25)19-21-18(26)16(29-19)11-12-1-5-15(6-2-12)23(27)28/h1-8,11H,9-10H2,(H,24,25)/b16-11-
InChIKeyBLTGYMBAWWLYDW-WJDWOHSUSA-N
MW431.86 g/mol
LogP4.20
Rot. Bonds6

About 3-(4-chloro-N-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid

3-(4-chloro-N-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid (PubChem CID 72708913) has the molecular formula C19H14ClN3O5S and a molecular weight of 431.86 g/mol. Its IUPAC name is 3-(4-chloro-N-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-N-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid
PubChem CID72708913
Molecular FormulaC19H14ClN3O5S
Molecular Weight431.86 g/mol
Exact Mass431.03
IUPAC Name3-(4-chloro-N-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid
SMILESO=C(O)CCN(C1=NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S1)c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClN3O5S/c20-13-3-7-14(8-4-13)22(10-9-17(24)25)19-21-18(26)16(29-19)11-12-1-5-15(6-2-12)23(27)28/h1-8,11H,9-10H2,(H,24,25)/b16-11-
InChIKeyBLTGYMBAWWLYDW-WJDWOHSUSA-N
XLogP4.20
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(N-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid
CID 102334343
(5Z)-5-[(4-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 2097942
N-(4-chlorophenyl)-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 16632002
(5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126357939
5-[(4-chlorophenyl)methylidene]-3-[6-[4-[5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4759689
3-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoic acid
CID 135404662
(5E)-2-(N-phenylanilino)-5-[[4-(N-phenylanilino)phenyl]methylidene]-1,3-thiazol-4-one
CID 58795339
N-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-nitrobenzamide
CID 4067376
2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 3562794
1-(4-chlorophenyl)-1-(4-nitrophenyl)urea
CID 141454389
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
5-[(4-chlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4239558

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-N-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid?
The IUPAC name of 3-(4-chloro-N-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid (CID 72708913) is 3-(4-chloro-N-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid.
What is the SMILES notation for 3-(4-chloro-N-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid?
The canonical SMILES for 3-(4-chloro-N-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid is O=C(O)CCN(C1=NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chloro-N-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid?
The InChIKey is BLTGYMBAWWLYDW-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H14ClN3O5S/c20-13-3-7-14(8-4-13)22(10-9-17(24)25)19-21-18(26)16(29-19)11-12-1-5-15(6-2-12)23(27)28/h1-8,11H,9-10H2,(H,24,25)/b16-11-.
What are the key properties of 3-(4-chloro-N-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid?
3-(4-chloro-N-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid has a molecular weight of 431.86 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-N-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid is sourced from PubChem (CID 72708913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).