(2Z,4R)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one

C14H8Br2N2O2S2 — CID 126342489

IUPAC(2Z,4R)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2cc(Br)cc(Br)c2O)C(=O)[C@H]1c1nccs1
InChIInChI=1S/C14H8Br2N2O2S2/c15-7-3-6(11(19)8(16)5-7)4-9-12(20)10(13(17)22-9)14-18-1-2-21-14/h1-5,10,17,19H/b9-4-,17-13-/t10-/m1/s1
InChIKeyNTQWRRZHKXUBMB-FAWKAHGZSA-N
MW460.17 g/mol
LogP4.79
Rot. Bonds2

About (2Z,4R)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one

(2Z,4R)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one (PubChem CID 126342489) has the molecular formula C14H8Br2N2O2S2 and a molecular weight of 460.17 g/mol. Its IUPAC name is (2Z,4R)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one.

Molecular Properties

Compound Name(2Z,4R)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
PubChem CID126342489
Molecular FormulaC14H8Br2N2O2S2
Molecular Weight460.17 g/mol
Exact Mass457.84
IUPAC Name(2Z,4R)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2cc(Br)cc(Br)c2O)C(=O)[C@H]1c1nccs1
InChIInChI=1S/C14H8Br2N2O2S2/c15-7-3-6(11(19)8(16)5-7)4-9-12(20)10(13(17)22-9)14-18-1-2-21-14/h1-5,10,17,19H/b9-4-,17-13-/t10-/m1/s1
InChIKeyNTQWRRZHKXUBMB-FAWKAHGZSA-N
XLogP4.79
TPSA74.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.17
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-dichlorophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 3598129
(2Z,4R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124577765
2-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 3253277
2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide
CID 124578485
5-imino-4-(1,3-thiazol-2-yl)-2-[(3,4,5-trimethoxyphenyl)methylidene]thiolan-3-one
CID 4314077
5-imino-2-[[4-(2-methylpropoxy)phenyl]methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 5032041
(2Z,4S)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124549245
(2Z,4R)-5-imino-2-[(4-prop-2-enoxyphenyl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124578082
2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 4235148
(2Z,4S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 126343812
2-[3-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid
CID 124576889
2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 3300070

Frequently Asked Questions

What is the IUPAC name of (2Z,4R)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
The IUPAC name of (2Z,4R)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one (CID 126342489) is (2Z,4R)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one.
What is the SMILES notation for (2Z,4R)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
The canonical SMILES for (2Z,4R)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one is [H]/N=C1\S/C(=C\c2cc(Br)cc(Br)c2O)C(=O)[C@H]1c1nccs1.
What is the InChIKey of (2Z,4R)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
The InChIKey is NTQWRRZHKXUBMB-FAWKAHGZSA-N. The full InChI is InChI=1S/C14H8Br2N2O2S2/c15-7-3-6(11(19)8(16)5-7)4-9-12(20)10(13(17)22-9)14-18-1-2-21-14/h1-5,10,17,19H/b9-4-,17-13-/t10-/m1/s1.
What are the key properties of (2Z,4R)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
(2Z,4R)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one has a molecular weight of 460.17 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4R)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one is sourced from PubChem (CID 126342489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).