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

C15H11BrN2O2S2 — CID 124577765

IUPAC(2Z,4R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2ccc(OC)c(Br)c2)C(=O)[C@H]1c1nccs1
InChIInChI=1S/C15H11BrN2O2S2/c1-20-10-3-2-8(6-9(10)16)7-11-13(19)12(14(17)22-11)15-18-4-5-21-15/h2-7,12,17H,1H3/b11-7-,17-14-/t12-/m1/s1
InChIKeyCGFGQQNHCLVLQD-JARJLSSISA-N
MW395.30 g/mol
LogP4.33
Rot. Bonds3

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

(2Z,4R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one (PubChem CID 124577765) has the molecular formula C15H11BrN2O2S2 and a molecular weight of 395.30 g/mol. Its IUPAC name is (2Z,4R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one.

Molecular Properties

Compound Name(2Z,4R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
PubChem CID124577765
Molecular FormulaC15H11BrN2O2S2
Molecular Weight395.30 g/mol
Exact Mass393.94
IUPAC Name(2Z,4R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2ccc(OC)c(Br)c2)C(=O)[C@H]1c1nccs1
InChIInChI=1S/C15H11BrN2O2S2/c1-20-10-3-2-8(6-9(10)16)7-11-13(19)12(14(17)22-11)15-18-4-5-21-15/h2-7,12,17H,1H3/b11-7-,17-14-/t12-/m1/s1
InChIKeyCGFGQQNHCLVLQD-JARJLSSISA-N
XLogP4.33
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 54.33
H-Bond Donors ≤ 51
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-[(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]-2-methoxyphenoxy]acetamide
CID 124576623
5-imino-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 4015034
5-imino-4-(1,3-thiazol-2-yl)-2-[(3,4,5-trimethoxyphenyl)methylidene]thiolan-3-one
CID 4314077
2-[4-[[5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 4997159
5-imino-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 4266000
(2Z,4S)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 126341650
2-[2-bromo-4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]-6-methoxyphenoxy]acetonitrile
CID 124576422
2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 3300070
2-[2-ethoxy-4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid
CID 124577320
(2Z,4S)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124549245
2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide
CID 124578485

Frequently Asked Questions

What is the IUPAC name of (2Z,4R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
The IUPAC name of (2Z,4R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one (CID 124577765) is (2Z,4R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one.
What is the SMILES notation for (2Z,4R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
The canonical SMILES for (2Z,4R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one is [H]/N=C1\S/C(=C\c2ccc(OC)c(Br)c2)C(=O)[C@H]1c1nccs1.
What is the InChIKey of (2Z,4R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
The InChIKey is CGFGQQNHCLVLQD-JARJLSSISA-N. The full InChI is InChI=1S/C15H11BrN2O2S2/c1-20-10-3-2-8(6-9(10)16)7-11-13(19)12(14(17)22-11)15-18-4-5-21-15/h2-7,12,17H,1H3/b11-7-,17-14-/t12-/m1/s1.
What are the key properties of (2Z,4R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
(2Z,4R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one has a molecular weight of 395.30 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one is sourced from PubChem (CID 124577765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).