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

C23H18N2O4S — CID 19083792

IUPAC8'-methoxy-3-methyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]
SMILESCOc1cc([N+](=O)[O-])cc2c1OC1(Sc3ccccc3N1C)C(c1ccccc1)=C2
InChIInChI=1S/C23H18N2O4S/c1-24-19-10-6-7-11-21(19)30-23(24)18(15-8-4-3-5-9-15)13-16-12-17(25(26)27)14-20(28-2)22(16)29-23/h3-14H,1-2H3
InChIKeyASVAEDPZOSOKLK-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.43
Rot. Bonds3

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

8'-methoxy-3-methyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene] (PubChem CID 19083792) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is 8'-methoxy-3-methyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene].

Molecular Properties

Compound Name8'-methoxy-3-methyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]
PubChem CID19083792
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Name8'-methoxy-3-methyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]
SMILESCOc1cc([N+](=O)[O-])cc2c1OC1(Sc3ccccc3N1C)C(c1ccccc1)=C2
InChIInChI=1S/C23H18N2O4S/c1-24-19-10-6-7-11-21(19)30-23(24)18(15-8-4-3-5-9-15)13-16-12-17(25(26)27)14-20(28-2)22(16)29-23/h3-14H,1-2H3
InChIKeyASVAEDPZOSOKLK-UHFFFAOYSA-N
XLogP5.43
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.43
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 8'-methoxy-3-methyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]?
The IUPAC name of 8'-methoxy-3-methyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene] (CID 19083792) is 8'-methoxy-3-methyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene].
What is the SMILES notation for 8'-methoxy-3-methyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]?
The canonical SMILES for 8'-methoxy-3-methyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene] is COc1cc([N+](=O)[O-])cc2c1OC1(Sc3ccccc3N1C)C(c1ccccc1)=C2.
What is the InChIKey of 8'-methoxy-3-methyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]?
The InChIKey is ASVAEDPZOSOKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S/c1-24-19-10-6-7-11-21(19)30-23(24)18(15-8-4-3-5-9-15)13-16-12-17(25(26)27)14-20(28-2)22(16)29-23/h3-14H,1-2H3.
What are the key properties of 8'-methoxy-3-methyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene]?
8'-methoxy-3-methyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene] has a molecular weight of 418.47 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-methoxy-3-methyl-6'-nitro-3'-phenylspiro[1,3-benzothiazole-2,2'-chromene] is sourced from PubChem (CID 19083792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).