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

C19H9BrN4O3S — CID 135576469

IUPAC(2Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile
SMILESN#C/C(=C1/C(=O)Nc2ccc([N+](=O)[O-])cc21)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C19H9BrN4O3S/c20-11-3-1-10(2-4-11)16-9-28-19(23-16)14(8-21)17-13-7-12(24(26)27)5-6-15(13)22-18(17)25/h1-7,9H,(H,22,25)/b17-14-
InChIKeyJPFVNAVRCYUIDZ-VKAVYKQESA-N
MW453.28 g/mol
LogP4.87
Rot. Bonds3

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

(2Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile (PubChem CID 135576469) has the molecular formula C19H9BrN4O3S and a molecular weight of 453.28 g/mol. Its IUPAC name is (2Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile
PubChem CID135576469
Molecular FormulaC19H9BrN4O3S
Molecular Weight453.28 g/mol
Exact Mass451.96
IUPAC Name(2Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile
SMILESN#C/C(=C1/C(=O)Nc2ccc([N+](=O)[O-])cc21)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C19H9BrN4O3S/c20-11-3-1-10(2-4-11)16-9-28-19(23-16)14(8-21)17-13-7-12(24(26)27)5-6-15(13)22-18(17)25/h1-7,9H,(H,22,25)/b17-14-
InChIKeyJPFVNAVRCYUIDZ-VKAVYKQESA-N
XLogP4.87
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.28
LogP ≤ 54.87
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-methyl-1,3-thiazol-2-yl)-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile
CID 135678997
2-(5-nitro-2-oxo-1H-indol-3-ylidene)propanedinitrile
CID 3374314
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile
CID 18807285
2-cyano-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetic acid
CID 85365721
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 6196785
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-cyclohexylideneacetonitrile
CID 560776
methane;5-nitro-1H-indole-2,3-dione
CID 174942814
(E)-3-(2-bromo-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2856378
2-(2-bromo-5-nitrophenyl)-4-phenyl-1,3-thiazole
CID 169336469
(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 5289782
2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile
CID 4050480

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile?
The IUPAC name of (2Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile (CID 135576469) is (2Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile.
What is the SMILES notation for (2Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile?
The canonical SMILES for (2Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile is N#C/C(=C1/C(=O)Nc2ccc([N+](=O)[O-])cc21)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of (2Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile?
The InChIKey is JPFVNAVRCYUIDZ-VKAVYKQESA-N. The full InChI is InChI=1S/C19H9BrN4O3S/c20-11-3-1-10(2-4-11)16-9-28-19(23-16)14(8-21)17-13-7-12(24(26)27)5-6-15(13)22-18(17)25/h1-7,9H,(H,22,25)/b17-14-.
What are the key properties of (2Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile?
(2Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile has a molecular weight of 453.28 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile is sourced from PubChem (CID 135576469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).