4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethyl-2-nitroaniline

C24H18N4O2S2 — CID 4831191

IUPAC4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethyl-2-nitroaniline
SMILESCN(C)c1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H18N4O2S2/c1-27(2)19-12-11-15(14-20(19)28(29)30)13-16(23-25-17-7-3-5-9-21(17)31-23)24-26-18-8-4-6-10-22(18)32-24/h3-14H,1-2H3
InChIKeyBXUQGIDWAOBKFR-UHFFFAOYSA-N
MW458.57 g/mol
LogP6.47
Rot. Bonds5

About 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethyl-2-nitroaniline

4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethyl-2-nitroaniline (PubChem CID 4831191) has the molecular formula C24H18N4O2S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethyl-2-nitroaniline.

Molecular Properties

Compound Name4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethyl-2-nitroaniline
PubChem CID4831191
Molecular FormulaC24H18N4O2S2
Molecular Weight458.57 g/mol
Exact Mass458.09
IUPAC Name4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethyl-2-nitroaniline
SMILESCN(C)c1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H18N4O2S2/c1-27(2)19-12-11-15(14-20(19)28(29)30)13-16(23-25-17-7-3-5-9-21(17)31-23)24-26-18-8-4-6-10-22(18)32-24/h3-14H,1-2H3
InChIKeyBXUQGIDWAOBKFR-UHFFFAOYSA-N
XLogP6.47
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethyl-2-nitroaniline?
The IUPAC name of 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethyl-2-nitroaniline (CID 4831191) is 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethyl-2-nitroaniline.
What is the SMILES notation for 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethyl-2-nitroaniline?
The canonical SMILES for 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethyl-2-nitroaniline is CN(C)c1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethyl-2-nitroaniline?
The InChIKey is BXUQGIDWAOBKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2S2/c1-27(2)19-12-11-15(14-20(19)28(29)30)13-16(23-25-17-7-3-5-9-21(17)31-23)24-26-18-8-4-6-10-22(18)32-24/h3-14H,1-2H3.
What are the key properties of 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethyl-2-nitroaniline?
4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethyl-2-nitroaniline has a molecular weight of 458.57 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethyl-2-nitroaniline is sourced from PubChem (CID 4831191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).