(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C24H18BrIN2O3S — CID 137074778

IUPAC(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc(I)c1OCc1ccc(Br)cc1
InChIInChI=1S/C24H18BrIN2O3S/c1-30-20-12-16(11-19(26)22(20)31-14-15-7-9-17(25)10-8-15)13-21-23(29)28-24(32-21)27-18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,27,28,29)/b21-13-
InChIKeyQUSIUFADVXHYTN-BKUYFWCQSA-N
MW621.29 g/mol
LogP6.53
Rot. Bonds6

About (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 137074778) has the molecular formula C24H18BrIN2O3S and a molecular weight of 621.29 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID137074778
Molecular FormulaC24H18BrIN2O3S
Molecular Weight621.29 g/mol
Exact Mass619.93
IUPAC Name(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc(I)c1OCc1ccc(Br)cc1
InChIInChI=1S/C24H18BrIN2O3S/c1-30-20-12-16(11-19(26)22(20)31-14-15-7-9-17(25)10-8-15)13-21-23(29)28-24(32-21)27-18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,27,28,29)/b21-13-
InChIKeyQUSIUFADVXHYTN-BKUYFWCQSA-N
XLogP6.53
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.29
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137021167
(5Z)-2-(3,5-dimethylphenyl)imino-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135641361
(5Z)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137069680
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137080113
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137074776
(5Z)-2-(3-bromophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135642613
5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135445886
(5Z)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137166618
(5Z)-2-(3-bromophenyl)imino-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064999
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137050238
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 99679086
(5E)-2-phenylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135509300

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 137074778) is (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc(I)c1OCc1ccc(Br)cc1.
What is the InChIKey of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is QUSIUFADVXHYTN-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H18BrIN2O3S/c1-30-20-12-16(11-19(26)22(20)31-14-15-7-9-17(25)10-8-15)13-21-23(29)28-24(32-21)27-18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,27,28,29)/b21-13-.
What are the key properties of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 621.29 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137074778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).