(2Z)-2-(4-methyl-1,3-thiazol-2-yl)-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile

C14H8N4O3S — CID 135678997

IUPAC(2Z)-2-(4-methyl-1,3-thiazol-2-yl)-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile
SMILESCc1csc(/C(C#N)=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)n1
InChIInChI=1S/C14H8N4O3S/c1-7-6-22-14(16-7)10(5-15)12-9-4-8(18(20)21)2-3-11(9)17-13(12)19/h2-4,6H,1H3,(H,17,19)/b12-10-
InChIKeyYGSIHEGFVOAPGH-BENRWUELSA-N
MW312.31 g/mol
LogP2.75
Rot. Bonds2

About (2Z)-2-(4-methyl-1,3-thiazol-2-yl)-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile

(2Z)-2-(4-methyl-1,3-thiazol-2-yl)-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile (PubChem CID 135678997) has the molecular formula C14H8N4O3S and a molecular weight of 312.31 g/mol. Its IUPAC name is (2Z)-2-(4-methyl-1,3-thiazol-2-yl)-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(4-methyl-1,3-thiazol-2-yl)-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile
PubChem CID135678997
Molecular FormulaC14H8N4O3S
Molecular Weight312.31 g/mol
Exact Mass312.03
IUPAC Name(2Z)-2-(4-methyl-1,3-thiazol-2-yl)-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile
SMILESCc1csc(/C(C#N)=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)n1
InChIInChI=1S/C14H8N4O3S/c1-7-6-22-14(16-7)10(5-15)12-9-4-8(18(20)21)2-3-11(9)17-13(12)19/h2-4,6H,1H3,(H,17,19)/b12-10-
InChIKeyYGSIHEGFVOAPGH-BENRWUELSA-N
XLogP2.75
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile
CID 3335892
(2Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile
CID 135576469
2-(5-nitro-2-oxo-1H-indol-3-ylidene)propanedinitrile
CID 3374314
2-cyano-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetic acid
CID 85365721
methane;5-nitro-1H-indole-2,3-dione
CID 174942814
(2Z)-2-[(3Z)-3-[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]isoindol-1-ylidene]-2-(4-methyl-1,3-thiazol-2-yl)acetonitrile
CID 143079146
(3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 22394616
3-[(1-methylsulfanylthiophen-1-ium-2-yl)methylidene]-5-nitro-1H-indol-2-one
CID 172828217
3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 4860868
3-[chloro-(4-nitrophenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 135318021
3-(4-tert-butylphenyl)imino-5-nitro-1H-indol-2-one
CID 135799773
3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione
CID 3128964

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(4-methyl-1,3-thiazol-2-yl)-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile?
The IUPAC name of (2Z)-2-(4-methyl-1,3-thiazol-2-yl)-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile (CID 135678997) is (2Z)-2-(4-methyl-1,3-thiazol-2-yl)-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile.
What is the SMILES notation for (2Z)-2-(4-methyl-1,3-thiazol-2-yl)-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile?
The canonical SMILES for (2Z)-2-(4-methyl-1,3-thiazol-2-yl)-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile is Cc1csc(/C(C#N)=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)n1.
What is the InChIKey of (2Z)-2-(4-methyl-1,3-thiazol-2-yl)-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile?
The InChIKey is YGSIHEGFVOAPGH-BENRWUELSA-N. The full InChI is InChI=1S/C14H8N4O3S/c1-7-6-22-14(16-7)10(5-15)12-9-4-8(18(20)21)2-3-11(9)17-13(12)19/h2-4,6H,1H3,(H,17,19)/b12-10-.
What are the key properties of (2Z)-2-(4-methyl-1,3-thiazol-2-yl)-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile?
(2Z)-2-(4-methyl-1,3-thiazol-2-yl)-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile has a molecular weight of 312.31 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(4-methyl-1,3-thiazol-2-yl)-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile is sourced from PubChem (CID 135678997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).