(3E)-1-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]indol-2-one

C20H16N4O3S — CID 6307677

IUPAC(3E)-1-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]indol-2-one
SMILESCN1C(=O)/C(=C/c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C20H16N4O3S/c1-22-10-9-21-20(22)28-18-8-7-13(12-17(18)24(26)27)11-15-14-5-3-4-6-16(14)23(2)19(15)25/h3-12H,1-2H3/b15-11+
InChIKeyRLLXEFPHTNUPEN-RVDMUPIBSA-N
MW392.44 g/mol
LogP4.00
Rot. Bonds4

About (3E)-1-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]indol-2-one

(3E)-1-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]indol-2-one (PubChem CID 6307677) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is (3E)-1-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]indol-2-one.

Molecular Properties

Compound Name(3E)-1-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]indol-2-one
PubChem CID6307677
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name(3E)-1-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]indol-2-one
SMILESCN1C(=O)/C(=C/c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C20H16N4O3S/c1-22-10-9-21-20(22)28-18-8-7-13(12-17(18)24(26)27)11-15-14-5-3-4-6-16(14)23(2)19(15)25/h3-12H,1-2H3/b15-11+
InChIKeyRLLXEFPHTNUPEN-RVDMUPIBSA-N
XLogP4.00
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.00
H-Bond Donors ≤ 50
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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-(2-nitrophenyl)sulfanylimidazole
CID 3377097
3-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-1H-indol-2-one
CID 3886738
3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-1-naphthalen-2-ylprop-2-en-1-one;hydrochloride
CID 71903071
N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]phthalazin-1-amine
CID 6416524
3-hydroxy-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]naphthalene-2-carboxamide
CID 5435293
2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylidene]indene-1,3-dione
CID 4019990
ethyl 2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]prop-2-enoate
CID 4787110
(Z)-2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-N-(4-phenoxyphenyl)prop-2-enamide
CID 92953465
3-(1-methylimidazol-2-yl)sulfanyl-4-nitrobenzenesulfonamide
CID 19594476
3-[(4-fluorophenyl)methylidene]-1-methylindol-2-one
CID 964242
1-methyl-3-[(4-phenylphenyl)methylidene]indol-2-one
CID 4209070
N-(2-methoxyphenyl)-4-[2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4830838

Frequently Asked Questions

What is the IUPAC name of (3E)-1-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]indol-2-one?
The IUPAC name of (3E)-1-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]indol-2-one (CID 6307677) is (3E)-1-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]indol-2-one.
What is the SMILES notation for (3E)-1-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]indol-2-one?
The canonical SMILES for (3E)-1-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]indol-2-one is CN1C(=O)/C(=C/c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of (3E)-1-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]indol-2-one?
The InChIKey is RLLXEFPHTNUPEN-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H16N4O3S/c1-22-10-9-21-20(22)28-18-8-7-13(12-17(18)24(26)27)11-15-14-5-3-4-6-16(14)23(2)19(15)25/h3-12H,1-2H3/b15-11+.
What are the key properties of (3E)-1-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]indol-2-one?
(3E)-1-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]indol-2-one has a molecular weight of 392.44 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]indol-2-one is sourced from PubChem (CID 6307677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).