6'-nitro-3'-phenyl-3-propylspiro[1,3-benzothiazole-2,2'-chromene]

C24H20N2O3S — CID 19083870

IUPAC6'-nitro-3'-phenyl-3-propylspiro[1,3-benzothiazole-2,2'-chromene]
SMILESCCCN1c2ccccc2SC12Oc1ccc([N+](=O)[O-])cc1C=C2c1ccccc1
InChIInChI=1S/C24H20N2O3S/c1-2-14-25-21-10-6-7-11-23(21)30-24(25)20(17-8-4-3-5-9-17)16-18-15-19(26(27)28)12-13-22(18)29-24/h3-13,15-16H,2,14H2,1H3
InChIKeyRXTRBOVYHTWYID-UHFFFAOYSA-N
MW416.50 g/mol
LogP6.20
Rot. Bonds4

About 6'-nitro-3'-phenyl-3-propylspiro[1,3-benzothiazole-2,2'-chromene]

6'-nitro-3'-phenyl-3-propylspiro[1,3-benzothiazole-2,2'-chromene] (PubChem CID 19083870) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is 6'-nitro-3'-phenyl-3-propylspiro[1,3-benzothiazole-2,2'-chromene].

Molecular Properties

Compound Name6'-nitro-3'-phenyl-3-propylspiro[1,3-benzothiazole-2,2'-chromene]
PubChem CID19083870
Molecular FormulaC24H20N2O3S
Molecular Weight416.50 g/mol
Exact Mass416.12
IUPAC Name6'-nitro-3'-phenyl-3-propylspiro[1,3-benzothiazole-2,2'-chromene]
SMILESCCCN1c2ccccc2SC12Oc1ccc([N+](=O)[O-])cc1C=C2c1ccccc1
InChIInChI=1S/C24H20N2O3S/c1-2-14-25-21-10-6-7-11-23(21)30-24(25)20(17-8-4-3-5-9-17)16-18-15-19(26(27)28)12-13-22(18)29-24/h3-13,15-16H,2,14H2,1H3
InChIKeyRXTRBOVYHTWYID-UHFFFAOYSA-N
XLogP6.20
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 56.20
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'}

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Frequently Asked Questions

What is the IUPAC name of 6'-nitro-3'-phenyl-3-propylspiro[1,3-benzothiazole-2,2'-chromene]?
The IUPAC name of 6'-nitro-3'-phenyl-3-propylspiro[1,3-benzothiazole-2,2'-chromene] (CID 19083870) is 6'-nitro-3'-phenyl-3-propylspiro[1,3-benzothiazole-2,2'-chromene].
What is the SMILES notation for 6'-nitro-3'-phenyl-3-propylspiro[1,3-benzothiazole-2,2'-chromene]?
The canonical SMILES for 6'-nitro-3'-phenyl-3-propylspiro[1,3-benzothiazole-2,2'-chromene] is CCCN1c2ccccc2SC12Oc1ccc([N+](=O)[O-])cc1C=C2c1ccccc1.
What is the InChIKey of 6'-nitro-3'-phenyl-3-propylspiro[1,3-benzothiazole-2,2'-chromene]?
The InChIKey is RXTRBOVYHTWYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3S/c1-2-14-25-21-10-6-7-11-23(21)30-24(25)20(17-8-4-3-5-9-17)16-18-15-19(26(27)28)12-13-22(18)29-24/h3-13,15-16H,2,14H2,1H3.
What are the key properties of 6'-nitro-3'-phenyl-3-propylspiro[1,3-benzothiazole-2,2'-chromene]?
6'-nitro-3'-phenyl-3-propylspiro[1,3-benzothiazole-2,2'-chromene] has a molecular weight of 416.50 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-nitro-3'-phenyl-3-propylspiro[1,3-benzothiazole-2,2'-chromene] is sourced from PubChem (CID 19083870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).