(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide

C21H15Cl2N3O5S — CID 17114368

IUPAC(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1
InChIInChI=1S/C21H15Cl2N3O5S/c1-30-19-5-2-15(26(28)29)11-17(19)24-21(32)25-20(27)7-4-16-3-6-18(31-16)12-8-13(22)10-14(23)9-12/h2-11H,1H3,(H2,24,25,27,32)/b7-4+
InChIKeySNKBIKRCRWYZKZ-QPJJXVBHSA-N
MW492.34 g/mol
LogP5.70
Rot. Bonds6

About (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide (PubChem CID 17114368) has the molecular formula C21H15Cl2N3O5S and a molecular weight of 492.34 g/mol. Its IUPAC name is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide
PubChem CID17114368
Molecular FormulaC21H15Cl2N3O5S
Molecular Weight492.34 g/mol
Exact Mass491.01
IUPAC Name(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1
InChIInChI=1S/C21H15Cl2N3O5S/c1-30-19-5-2-15(26(28)29)11-17(19)24-21(32)25-20(27)7-4-16-3-6-18(31-16)12-8-13(22)10-14(23)9-12/h2-11H,1H3,(H2,24,25,27,32)/b7-4+
InChIKeySNKBIKRCRWYZKZ-QPJJXVBHSA-N
XLogP5.70
TPSA106.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.34
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

3-[5-(4-chlorophenyl)furan-2-yl]-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 3530863
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4031686
(E)-N-(2-chloro-5-nitrophenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 22780766
N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 17317199
N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 5213145
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 22779420
(E)-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17336300
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]prop-2-enamide
CID 17114381
(E)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6276091
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide
CID 17103938
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 22781418
5-(3,4-dichlorophenyl)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 17103821

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide (CID 17114368) is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide is COc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1.
What is the InChIKey of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide?
The InChIKey is SNKBIKRCRWYZKZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H15Cl2N3O5S/c1-30-19-5-2-15(26(28)29)11-17(19)24-21(32)25-20(27)7-4-16-3-6-18(31-16)12-8-13(22)10-14(23)9-12/h2-11H,1H3,(H2,24,25,27,32)/b7-4+.
What are the key properties of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide?
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide has a molecular weight of 492.34 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17114368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).