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

C18H11N3O4S2 — CID 124577292

IUPAC(2Z,4R)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)[C@H]1c1nccs1
InChIInChI=1S/C18H11N3O4S2/c19-17-15(18-20-6-7-26-18)16(22)14(27-17)9-12-4-5-13(25-12)10-2-1-3-11(8-10)21(23)24/h1-9,15,19H/b14-9-,19-17-/t15-/m1/s1
InChIKeyUZFQOAVPARKGHN-UCYLSPMPSA-N
MW397.44 g/mol
LogP4.73
Rot. Bonds4

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

(2Z,4R)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one (PubChem CID 124577292) has the molecular formula C18H11N3O4S2 and a molecular weight of 397.44 g/mol. Its IUPAC name is (2Z,4R)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one.

Molecular Properties

Compound Name(2Z,4R)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
PubChem CID124577292
Molecular FormulaC18H11N3O4S2
Molecular Weight397.44 g/mol
Exact Mass397.02
IUPAC Name(2Z,4R)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)[C@H]1c1nccs1
InChIInChI=1S/C18H11N3O4S2/c19-17-15(18-20-6-7-26-18)16(22)14(27-17)9-12-4-5-13(25-12)10-2-1-3-11(8-10)21(23)24/h1-9,15,19H/b14-9-,19-17-/t15-/m1/s1
InChIKeyUZFQOAVPARKGHN-UCYLSPMPSA-N
XLogP4.73
TPSA110.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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
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
2-amino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 3097374
2-[(2,4-dichlorophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 3598129
4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-nitrofuran-2-yl)methylidene]thiolan-3-one
CID 3276261
2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 4235148
2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide
CID 124578485
(2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126111661
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
(2E,5E)-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 18844718
(2Z,4R)-5-imino-2-[(2-methyl-1H-indol-3-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124577474

Frequently Asked Questions

What is the IUPAC name of (2Z,4R)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one?
The IUPAC name of (2Z,4R)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one (CID 124577292) is (2Z,4R)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one.
What is the SMILES notation for (2Z,4R)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one?
The canonical SMILES for (2Z,4R)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one is [H]/N=C1\S/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)[C@H]1c1nccs1.
What is the InChIKey of (2Z,4R)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one?
The InChIKey is UZFQOAVPARKGHN-UCYLSPMPSA-N. The full InChI is InChI=1S/C18H11N3O4S2/c19-17-15(18-20-6-7-26-18)16(22)14(27-17)9-12-4-5-13(25-12)10-2-1-3-11(8-10)21(23)24/h1-9,15,19H/b14-9-,19-17-/t15-/m1/s1.
What are the key properties of (2Z,4R)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one?
(2Z,4R)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one has a molecular weight of 397.44 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4R)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one is sourced from PubChem (CID 124577292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).