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

C25H22N2O3S — CID 19083880

IUPAC3-butyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]
SMILESCCCCN1c2ccccc2SC12Oc1ccc([N+](=O)[O-])cc1C=C2c1ccccc1
InChIInChI=1S/C25H22N2O3S/c1-2-3-15-26-22-11-7-8-12-24(22)31-25(26)21(18-9-5-4-6-10-18)17-19-16-20(27(28)29)13-14-23(19)30-25/h4-14,16-17H,2-3,15H2,1H3
InChIKeyJETXCEGCRURTKP-UHFFFAOYSA-N
MW430.53 g/mol
LogP6.59
Rot. Bonds5

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

3-butyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene] (PubChem CID 19083880) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-butyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene].

Molecular Properties

Compound Name3-butyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]
PubChem CID19083880
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name3-butyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]
SMILESCCCCN1c2ccccc2SC12Oc1ccc([N+](=O)[O-])cc1C=C2c1ccccc1
InChIInChI=1S/C25H22N2O3S/c1-2-3-15-26-22-11-7-8-12-24(22)31-25(26)21(18-9-5-4-6-10-18)17-19-16-20(27(28)29)13-14-23(19)30-25/h4-14,16-17H,2-3,15H2,1H3
InChIKeyJETXCEGCRURTKP-UHFFFAOYSA-N
XLogP6.59
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 56.59
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 3-butyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]?
The IUPAC name of 3-butyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene] (CID 19083880) is 3-butyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene].
What is the SMILES notation for 3-butyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]?
The canonical SMILES for 3-butyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene] is CCCCN1c2ccccc2SC12Oc1ccc([N+](=O)[O-])cc1C=C2c1ccccc1.
What is the InChIKey of 3-butyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]?
The InChIKey is JETXCEGCRURTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-2-3-15-26-22-11-7-8-12-24(22)31-25(26)21(18-9-5-4-6-10-18)17-19-16-20(27(28)29)13-14-23(19)30-25/h4-14,16-17H,2-3,15H2,1H3.
What are the key properties of 3-butyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]?
3-butyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene] has a molecular weight of 430.53 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene] is sourced from PubChem (CID 19083880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).