(2E,3R)-2-(aminocarbamothioylhydrazinylidene)-N-(3,4-dichlorophenyl)-3-nitro-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propanamide

C18H14Cl2N6O5S — CID 92531150

IUPAC(2E,3R)-2-(aminocarbamothioylhydrazinylidene)-N-(3,4-dichlorophenyl)-3-nitro-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propanamide
SMILESNNC(=S)N/N=C(/C(=O)Nc1ccc(Cl)c(Cl)c1)[C@H]([C@@H]1OC(=O)c2ccccc21)[N+](=O)[O-]
InChIInChI=1S/C18H14Cl2N6O5S/c19-11-6-5-8(7-12(11)20)22-16(27)13(24-25-18(32)23-21)14(26(29)30)15-9-3-1-2-4-10(9)17(28)31-15/h1-7,14-15H,21H2,(H,22,27)(H2,23,25,32)/b24-13+/t14-,15-/m1/s1
InChIKeyHBURQZBWTNGUJE-BDJKEWHFSA-N
MW497.32 g/mol
LogP2.18
Rot. Bonds6

About (2E,3R)-2-(aminocarbamothioylhydrazinylidene)-N-(3,4-dichlorophenyl)-3-nitro-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propanamide

(2E,3R)-2-(aminocarbamothioylhydrazinylidene)-N-(3,4-dichlorophenyl)-3-nitro-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propanamide (PubChem CID 92531150) has the molecular formula C18H14Cl2N6O5S and a molecular weight of 497.32 g/mol. Its IUPAC name is (2E,3R)-2-(aminocarbamothioylhydrazinylidene)-N-(3,4-dichlorophenyl)-3-nitro-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propanamide.

Molecular Properties

Compound Name(2E,3R)-2-(aminocarbamothioylhydrazinylidene)-N-(3,4-dichlorophenyl)-3-nitro-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propanamide
PubChem CID92531150
Molecular FormulaC18H14Cl2N6O5S
Molecular Weight497.32 g/mol
Exact Mass496.01
IUPAC Name(2E,3R)-2-(aminocarbamothioylhydrazinylidene)-N-(3,4-dichlorophenyl)-3-nitro-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propanamide
SMILESNNC(=S)N/N=C(/C(=O)Nc1ccc(Cl)c(Cl)c1)[C@H]([C@@H]1OC(=O)c2ccccc21)[N+](=O)[O-]
InChIInChI=1S/C18H14Cl2N6O5S/c19-11-6-5-8(7-12(11)20)22-16(27)13(24-25-18(32)23-21)14(26(29)30)15-9-3-1-2-4-10(9)17(28)31-15/h1-7,14-15H,21H2,(H,22,27)(H2,23,25,32)/b24-13+/t14-,15-/m1/s1
InChIKeyHBURQZBWTNGUJE-BDJKEWHFSA-N
XLogP2.18
TPSA160.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.32
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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(3R)-N-(4-acetylphenyl)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
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(3S)-3-(3,4-dichloroanilino)-3H-2-benzofuran-1-one
CID 6929260
(3S)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 98389719
N-(3,4-dichlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
CID 4919049
(2E,3S)-N-(3-chlorophenyl)-4-(2,4-dihydroxyphenyl)-2-hydrazinylidene-4-oxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98557388
(3S)-3-[(1R)-1-nitroethyl]-3H-2-benzofuran-1-one
CID 6933795
4-(3,4-dichlorophenyl)-1-hydroxy-1-[4-[hydroxy(oxido)amino]-2-nitroanilino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)but-1-en-2-olate
CID 135720583
(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-6-phenylhex-5-enamide
CID 6148734
N-[[4-(3-nitroanilino)-3,4-dioxo-2-(3-oxo-1H-2-benzofuran-1-yl)-1-(2-phenylphenyl)butylidene]amino]-2-sulfamoylbenzamide
CID 5143133
(3R)-N-(4-chlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
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3-(1-nitropropyl)-3H-2-benzofuran-1-one
CID 12901823

Frequently Asked Questions

What is the IUPAC name of (2E,3R)-2-(aminocarbamothioylhydrazinylidene)-N-(3,4-dichlorophenyl)-3-nitro-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propanamide?
The IUPAC name of (2E,3R)-2-(aminocarbamothioylhydrazinylidene)-N-(3,4-dichlorophenyl)-3-nitro-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propanamide (CID 92531150) is (2E,3R)-2-(aminocarbamothioylhydrazinylidene)-N-(3,4-dichlorophenyl)-3-nitro-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propanamide.
What is the SMILES notation for (2E,3R)-2-(aminocarbamothioylhydrazinylidene)-N-(3,4-dichlorophenyl)-3-nitro-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propanamide?
The canonical SMILES for (2E,3R)-2-(aminocarbamothioylhydrazinylidene)-N-(3,4-dichlorophenyl)-3-nitro-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propanamide is NNC(=S)N/N=C(/C(=O)Nc1ccc(Cl)c(Cl)c1)[C@H]([C@@H]1OC(=O)c2ccccc21)[N+](=O)[O-].
What is the InChIKey of (2E,3R)-2-(aminocarbamothioylhydrazinylidene)-N-(3,4-dichlorophenyl)-3-nitro-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propanamide?
The InChIKey is HBURQZBWTNGUJE-BDJKEWHFSA-N. The full InChI is InChI=1S/C18H14Cl2N6O5S/c19-11-6-5-8(7-12(11)20)22-16(27)13(24-25-18(32)23-21)14(26(29)30)15-9-3-1-2-4-10(9)17(28)31-15/h1-7,14-15H,21H2,(H,22,27)(H2,23,25,32)/b24-13+/t14-,15-/m1/s1.
What are the key properties of (2E,3R)-2-(aminocarbamothioylhydrazinylidene)-N-(3,4-dichlorophenyl)-3-nitro-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propanamide?
(2E,3R)-2-(aminocarbamothioylhydrazinylidene)-N-(3,4-dichlorophenyl)-3-nitro-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propanamide has a molecular weight of 497.32 g/mol, XLogP of 2.18, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3R)-2-(aminocarbamothioylhydrazinylidene)-N-(3,4-dichlorophenyl)-3-nitro-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propanamide is sourced from PubChem (CID 92531150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).