2-[5-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]furan-2-yl]benzoic acid

C19H12N2O4S2 — CID 124576358

IUPAC2-[5-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]furan-2-yl]benzoic acid
SMILES[H]/N=C1\S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C(=O)[C@H]1c1nccs1
InChIInChI=1S/C19H12N2O4S2/c20-17-15(18-21-7-8-26-18)16(22)14(27-17)9-10-5-6-13(25-10)11-3-1-2-4-12(11)19(23)24/h1-9,15,20H,(H,23,24)/b14-9-,20-17-/t15-/m1/s1
InChIKeyQGMYJOGSBRLPAD-ZFMCRBKNSA-N
MW396.45 g/mol
LogP4.52
Rot. Bonds4

About 2-[5-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]furan-2-yl]benzoic acid

2-[5-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 124576358) has the molecular formula C19H12N2O4S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[5-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID124576358
Molecular FormulaC19H12N2O4S2
Molecular Weight396.45 g/mol
Exact Mass396.02
IUPAC Name2-[5-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]furan-2-yl]benzoic acid
SMILES[H]/N=C1\S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C(=O)[C@H]1c1nccs1
InChIInChI=1S/C19H12N2O4S2/c20-17-15(18-21-7-8-26-18)16(22)14(27-17)9-10-5-6-13(25-10)11-3-1-2-4-12(11)19(23)24/h1-9,15,20H,(H,23,24)/b14-9-,20-17-/t15-/m1/s1
InChIKeyQGMYJOGSBRLPAD-ZFMCRBKNSA-N
XLogP4.52
TPSA104.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(2Z,4R)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124577292
2-[3-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid
CID 124576889
(2Z,4S)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124549245
5-imino-2-[[4-(2-methylpropoxy)phenyl]methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 5032041
5-imino-4-(1,3-thiazol-2-yl)-2-[(3,4,5-trimethoxyphenyl)methylidene]thiolan-3-one
CID 4314077
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,4R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124577765
(2Z,4R)-2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 126343872
2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 3300070
2-[5-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 50872749
2-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 3253277
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one
CID 124576680

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 124576358) is 2-[5-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]furan-2-yl]benzoic acid is [H]/N=C1\S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C(=O)[C@H]1c1nccs1.
What is the InChIKey of 2-[5-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is QGMYJOGSBRLPAD-ZFMCRBKNSA-N. The full InChI is InChI=1S/C19H12N2O4S2/c20-17-15(18-21-7-8-26-18)16(22)14(27-17)9-10-5-6-13(25-10)11-3-1-2-4-12(11)19(23)24/h1-9,15,20H,(H,23,24)/b14-9-,20-17-/t15-/m1/s1.
What are the key properties of 2-[5-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]furan-2-yl]benzoic acid?
2-[5-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 396.45 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 124576358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).