3-ethyl-8'-methoxy-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]

C24H20N2O4S — CID 19084471

IUPAC3-ethyl-8'-methoxy-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]
SMILESCCN1c2ccccc2SC12Oc1c(cc([N+](=O)[O-])cc1OC)C=C2c1ccccc1
InChIInChI=1S/C24H20N2O4S/c1-3-25-20-11-7-8-12-22(20)31-24(25)19(16-9-5-4-6-10-16)14-17-13-18(26(27)28)15-21(29-2)23(17)30-24/h4-15H,3H2,1-2H3
InChIKeyPECLKPXGEWYVBD-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.82
Rot. Bonds4

About 3-ethyl-8'-methoxy-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]

3-ethyl-8'-methoxy-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene] (PubChem CID 19084471) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-ethyl-8'-methoxy-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene].

Molecular Properties

Compound Name3-ethyl-8'-methoxy-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]
PubChem CID19084471
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name3-ethyl-8'-methoxy-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]
SMILESCCN1c2ccccc2SC12Oc1c(cc([N+](=O)[O-])cc1OC)C=C2c1ccccc1
InChIInChI=1S/C24H20N2O4S/c1-3-25-20-11-7-8-12-22(20)31-24(25)19(16-9-5-4-6-10-16)14-17-13-18(26(27)28)15-21(29-2)23(17)30-24/h4-15H,3H2,1-2H3
InChIKeyPECLKPXGEWYVBD-UHFFFAOYSA-N
XLogP5.82
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-ethyl-8'-methoxy-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]?
The IUPAC name of 3-ethyl-8'-methoxy-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene] (CID 19084471) is 3-ethyl-8'-methoxy-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene].
What is the SMILES notation for 3-ethyl-8'-methoxy-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]?
The canonical SMILES for 3-ethyl-8'-methoxy-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene] is CCN1c2ccccc2SC12Oc1c(cc([N+](=O)[O-])cc1OC)C=C2c1ccccc1.
What is the InChIKey of 3-ethyl-8'-methoxy-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]?
The InChIKey is PECLKPXGEWYVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-3-25-20-11-7-8-12-22(20)31-24(25)19(16-9-5-4-6-10-16)14-17-13-18(26(27)28)15-21(29-2)23(17)30-24/h4-15H,3H2,1-2H3.
What are the key properties of 3-ethyl-8'-methoxy-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]?
3-ethyl-8'-methoxy-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene] has a molecular weight of 432.50 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8'-methoxy-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene] is sourced from PubChem (CID 19084471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).