3-ethyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]

C23H18N2O3S — CID 19083828

IUPAC3-ethyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]
SMILESCCN1c2ccccc2SC12Oc1ccc([N+](=O)[O-])cc1C=C2c1ccccc1
InChIInChI=1S/C23H18N2O3S/c1-2-24-20-10-6-7-11-22(20)29-23(24)19(16-8-4-3-5-9-16)15-17-14-18(25(26)27)12-13-21(17)28-23/h3-15H,2H2,1H3
InChIKeyJTIZABGSXKSTAB-UHFFFAOYSA-N
MW402.48 g/mol
LogP5.81
Rot. Bonds3

About 3-ethyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]

3-ethyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene] (PubChem CID 19083828) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 3-ethyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene].

Molecular Properties

Compound Name3-ethyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]
PubChem CID19083828
Molecular FormulaC23H18N2O3S
Molecular Weight402.48 g/mol
Exact Mass402.10
IUPAC Name3-ethyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]
SMILESCCN1c2ccccc2SC12Oc1ccc([N+](=O)[O-])cc1C=C2c1ccccc1
InChIInChI=1S/C23H18N2O3S/c1-2-24-20-10-6-7-11-22(20)29-23(24)19(16-8-4-3-5-9-16)15-17-14-18(25(26)27)12-13-21(17)28-23/h3-15H,2H2,1H3
InChIKeyJTIZABGSXKSTAB-UHFFFAOYSA-N
XLogP5.81
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.48
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 3-ethyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]?
The IUPAC name of 3-ethyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene] (CID 19083828) is 3-ethyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene].
What is the SMILES notation for 3-ethyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]?
The canonical SMILES for 3-ethyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene] is CCN1c2ccccc2SC12Oc1ccc([N+](=O)[O-])cc1C=C2c1ccccc1.
What is the InChIKey of 3-ethyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]?
The InChIKey is JTIZABGSXKSTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S/c1-2-24-20-10-6-7-11-22(20)29-23(24)19(16-8-4-3-5-9-16)15-17-14-18(25(26)27)12-13-21(17)28-23/h3-15H,2H2,1H3.
What are the key properties of 3-ethyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]?
3-ethyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene] has a molecular weight of 402.48 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene] is sourced from PubChem (CID 19083828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).