(E)-N-[4,5-bis(4-nitrophenyl)-1,3-thiazol-2-yl]-1-(1-butylindol-3-yl)methanimine

C28H23N5O4S — CID 177447902

IUPAC(E)-N-[4,5-bis(4-nitrophenyl)-1,3-thiazol-2-yl]-1-(1-butylindol-3-yl)methanimine
SMILESCCCCn1cc(/C=N/c2nc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)c2ccccc21
InChIInChI=1S/C28H23N5O4S/c1-2-3-16-31-18-21(24-6-4-5-7-25(24)31)17-29-28-30-26(19-8-12-22(13-9-19)32(34)35)27(38-28)20-10-14-23(15-11-20)33(36)37/h4-15,17-18H,2-3,16H2,1H3/b29-17+
InChIKeyBCZZWUIGPREVRF-STBIYBPSSA-N
MW525.59 g/mol
LogP7.80
Rot. Bonds9

About (E)-N-[4,5-bis(4-nitrophenyl)-1,3-thiazol-2-yl]-1-(1-butylindol-3-yl)methanimine

(E)-N-[4,5-bis(4-nitrophenyl)-1,3-thiazol-2-yl]-1-(1-butylindol-3-yl)methanimine (PubChem CID 177447902) has the molecular formula C28H23N5O4S and a molecular weight of 525.59 g/mol. Its IUPAC name is (E)-N-[4,5-bis(4-nitrophenyl)-1,3-thiazol-2-yl]-1-(1-butylindol-3-yl)methanimine.

Molecular Properties

Compound Name(E)-N-[4,5-bis(4-nitrophenyl)-1,3-thiazol-2-yl]-1-(1-butylindol-3-yl)methanimine
PubChem CID177447902
Molecular FormulaC28H23N5O4S
Molecular Weight525.59 g/mol
Exact Mass525.15
IUPAC Name(E)-N-[4,5-bis(4-nitrophenyl)-1,3-thiazol-2-yl]-1-(1-butylindol-3-yl)methanimine
SMILESCCCCn1cc(/C=N/c2nc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)c2ccccc21
InChIInChI=1S/C28H23N5O4S/c1-2-3-16-31-18-21(24-6-4-5-7-25(24)31)17-29-28-30-26(19-8-12-22(13-9-19)32(34)35)27(38-28)20-10-14-23(15-11-20)33(36)37/h4-15,17-18H,2-3,16H2,1H3/b29-17+
InChIKeyBCZZWUIGPREVRF-STBIYBPSSA-N
XLogP7.80
TPSA116.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.59
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 (E)-N-[4,5-bis(4-nitrophenyl)-1,3-thiazol-2-yl]-1-(1-butylindol-3-yl)methanimine?
The IUPAC name of (E)-N-[4,5-bis(4-nitrophenyl)-1,3-thiazol-2-yl]-1-(1-butylindol-3-yl)methanimine (CID 177447902) is (E)-N-[4,5-bis(4-nitrophenyl)-1,3-thiazol-2-yl]-1-(1-butylindol-3-yl)methanimine.
What is the SMILES notation for (E)-N-[4,5-bis(4-nitrophenyl)-1,3-thiazol-2-yl]-1-(1-butylindol-3-yl)methanimine?
The canonical SMILES for (E)-N-[4,5-bis(4-nitrophenyl)-1,3-thiazol-2-yl]-1-(1-butylindol-3-yl)methanimine is CCCCn1cc(/C=N/c2nc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)c2ccccc21.
What is the InChIKey of (E)-N-[4,5-bis(4-nitrophenyl)-1,3-thiazol-2-yl]-1-(1-butylindol-3-yl)methanimine?
The InChIKey is BCZZWUIGPREVRF-STBIYBPSSA-N. The full InChI is InChI=1S/C28H23N5O4S/c1-2-3-16-31-18-21(24-6-4-5-7-25(24)31)17-29-28-30-26(19-8-12-22(13-9-19)32(34)35)27(38-28)20-10-14-23(15-11-20)33(36)37/h4-15,17-18H,2-3,16H2,1H3/b29-17+.
What are the key properties of (E)-N-[4,5-bis(4-nitrophenyl)-1,3-thiazol-2-yl]-1-(1-butylindol-3-yl)methanimine?
(E)-N-[4,5-bis(4-nitrophenyl)-1,3-thiazol-2-yl]-1-(1-butylindol-3-yl)methanimine has a molecular weight of 525.59 g/mol, XLogP of 7.80, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4,5-bis(4-nitrophenyl)-1,3-thiazol-2-yl]-1-(1-butylindol-3-yl)methanimine is sourced from PubChem (CID 177447902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).