(3Z)-3-[(E)-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)hydrazinylidene]-5-nitro-1H-indol-2-one

C18H13N5O3S — CID 176513832

IUPAC(3Z)-3-[(E)-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)hydrazinylidene]-5-nitro-1H-indol-2-one
SMILESCn1c(-c2ccccc2)cs/c1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H13N5O3S/c1-22-15(11-5-3-2-4-6-11)10-27-18(22)21-20-16-13-9-12(23(25)26)7-8-14(13)19-17(16)24/h2-10H,1H3,(H,19,20,24)/b21-18+
InChIKeyPRTQQHZHVLOQCY-DYTRJAOYSA-N
MW379.40 g/mol
LogP2.92
Rot. Bonds3

About (3Z)-3-[(E)-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)hydrazinylidene]-5-nitro-1H-indol-2-one

(3Z)-3-[(E)-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)hydrazinylidene]-5-nitro-1H-indol-2-one (PubChem CID 176513832) has the molecular formula C18H13N5O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is (3Z)-3-[(E)-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)hydrazinylidene]-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(E)-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)hydrazinylidene]-5-nitro-1H-indol-2-one
PubChem CID176513832
Molecular FormulaC18H13N5O3S
Molecular Weight379.40 g/mol
Exact Mass379.07
IUPAC Name(3Z)-3-[(E)-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)hydrazinylidene]-5-nitro-1H-indol-2-one
SMILESCn1c(-c2ccccc2)cs/c1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H13N5O3S/c1-22-15(11-5-3-2-4-6-11)10-27-18(22)21-20-16-13-9-12(23(25)26)7-8-14(13)19-17(16)24/h2-10H,1H3,(H,19,20,24)/b21-18+
InChIKeyPRTQQHZHVLOQCY-DYTRJAOYSA-N
XLogP2.92
TPSA101.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_A(128)', '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'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(E)-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)hydrazinylidene]-5-nitro-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(E)-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)hydrazinylidene]-5-nitro-1H-indol-2-one (CID 176513832) is (3Z)-3-[(E)-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)hydrazinylidene]-5-nitro-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(E)-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)hydrazinylidene]-5-nitro-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(E)-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)hydrazinylidene]-5-nitro-1H-indol-2-one is Cn1c(-c2ccccc2)cs/c1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (3Z)-3-[(E)-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)hydrazinylidene]-5-nitro-1H-indol-2-one?
The InChIKey is PRTQQHZHVLOQCY-DYTRJAOYSA-N. The full InChI is InChI=1S/C18H13N5O3S/c1-22-15(11-5-3-2-4-6-11)10-27-18(22)21-20-16-13-9-12(23(25)26)7-8-14(13)19-17(16)24/h2-10H,1H3,(H,19,20,24)/b21-18+.
What are the key properties of (3Z)-3-[(E)-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)hydrazinylidene]-5-nitro-1H-indol-2-one?
(3Z)-3-[(E)-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)hydrazinylidene]-5-nitro-1H-indol-2-one has a molecular weight of 379.40 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(E)-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)hydrazinylidene]-5-nitro-1H-indol-2-one is sourced from PubChem (CID 176513832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).