5-[[(5E)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid

C20H12BrClN2O4S — CID 135697780

IUPAC5-[[(5E)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid
SMILESC#CCOc1ccc(Br)cc1/C=C1/S/C(=N\c2ccc(Cl)c(C(=O)O)c2)NC1=O
InChIInChI=1S/C20H12BrClN2O4S/c1-2-7-28-16-6-3-12(21)8-11(16)9-17-18(25)24-20(29-17)23-13-4-5-15(22)14(10-13)19(26)27/h1,3-6,8-10H,7H2,(H,26,27)(H,23,24,25)/b17-9+
InChIKeyJRMLMQZLAAMMDL-RQZCQDPDSA-N
MW491.75 g/mol
LogP4.70
Rot. Bonds5

About 5-[[(5E)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid

5-[[(5E)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid (PubChem CID 135697780) has the molecular formula C20H12BrClN2O4S and a molecular weight of 491.75 g/mol. Its IUPAC name is 5-[[(5E)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[(5E)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid
PubChem CID135697780
Molecular FormulaC20H12BrClN2O4S
Molecular Weight491.75 g/mol
Exact Mass489.94
IUPAC Name5-[[(5E)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid
SMILESC#CCOc1ccc(Br)cc1/C=C1/S/C(=N\c2ccc(Cl)c(C(=O)O)c2)NC1=O
InChIInChI=1S/C20H12BrClN2O4S/c1-2-7-28-16-6-3-12(21)8-11(16)9-17-18(25)24-20(29-17)23-13-4-5-15(22)14(10-13)19(26)27/h1,3-6,8-10H,7H2,(H,26,27)(H,23,24,25)/b17-9+
InChIKeyJRMLMQZLAAMMDL-RQZCQDPDSA-N
XLogP4.70
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.75
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid
CID 135921848
(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137075110
(5Z)-2-(4-chlorophenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137075046
(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137063084
5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135496013
(5Z)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137074800
2-chloro-5-[[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135697767
(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139116
(5E)-5-[(5-bromo-2-octoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137070858
methyl 4-[[(5Z)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137155747
(5Z)-2-(4-methylphenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137074513
(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135418610

Frequently Asked Questions

What is the IUPAC name of 5-[[(5E)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[(5E)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid (CID 135697780) is 5-[[(5E)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[(5E)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[(5E)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid is C#CCOc1ccc(Br)cc1/C=C1/S/C(=N\c2ccc(Cl)c(C(=O)O)c2)NC1=O.
What is the InChIKey of 5-[[(5E)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid?
The InChIKey is JRMLMQZLAAMMDL-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H12BrClN2O4S/c1-2-7-28-16-6-3-12(21)8-11(16)9-17-18(25)24-20(29-17)23-13-4-5-15(22)14(10-13)19(26)27/h1,3-6,8-10H,7H2,(H,26,27)(H,23,24,25)/b17-9+.
What are the key properties of 5-[[(5E)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid?
5-[[(5E)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid has a molecular weight of 491.75 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5E)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 135697780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).