(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one

C19H17BrClN3OS — CID 137064687

IUPAC(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)S1
InChIInChI=1S/C19H17BrClN3OS/c1-11-14(21)5-4-6-15(11)22-19-23-18(25)17(26-19)10-12-7-8-16(24(2)3)13(20)9-12/h4-10H,1-3H3,(H,22,23,25)/b17-10-
InChIKeyMMBGTZFLTJAERL-YVLHZVERSA-N
MW450.79 g/mol
LogP5.37
Rot. Bonds3

About (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137064687) has the molecular formula C19H17BrClN3OS and a molecular weight of 450.79 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137064687
Molecular FormulaC19H17BrClN3OS
Molecular Weight450.79 g/mol
Exact Mass449.00
IUPAC Name(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)S1
InChIInChI=1S/C19H17BrClN3OS/c1-11-14(21)5-4-6-15(11)22-19-23-18(25)17(26-19)10-12-7-8-16(24(2)3)13(20)9-12/h4-10H,1-3H3,(H,22,23,25)/b17-10-
InChIKeyMMBGTZFLTJAERL-YVLHZVERSA-N
XLogP5.37
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.79
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137064556
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137018025
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137136702
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137136630
(5E)-2-(3-chloro-2-methylphenyl)imino-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 137022142
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137136436
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135448778
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135781845
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135448811
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137078919
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137129102
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135435666

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137064687) is (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)S1.
What is the InChIKey of (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is MMBGTZFLTJAERL-YVLHZVERSA-N. The full InChI is InChI=1S/C19H17BrClN3OS/c1-11-14(21)5-4-6-15(11)22-19-23-18(25)17(26-19)10-12-7-8-16(24(2)3)13(20)9-12/h4-10H,1-3H3,(H,22,23,25)/b17-10-.
What are the key properties of (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 450.79 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137064687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).