5-(1,3-benzothiazol-2-yl)-1',3',3',5'-tetramethylspiro[benzo[f]chromene-3,2'-indole]

C31H26N2OS — CID 142761874

IUPAC5-(1,3-benzothiazol-2-yl)-1',3',3',5'-tetramethylspiro[benzo[f]chromene-3,2'-indole]
SMILESCc1ccc2c(c1)C(C)(C)C1(C=Cc3c(c(-c4nc5ccccc5s4)cc4ccccc34)O1)N2C
InChIInChI=1S/C31H26N2OS/c1-19-13-14-26-24(17-19)30(2,3)31(33(26)4)16-15-22-21-10-6-5-9-20(21)18-23(28(22)34-31)29-32-25-11-7-8-12-27(25)35-29/h5-18H,1-4H3
InChIKeyZOUFOOSKRGJMMC-UHFFFAOYSA-N
MW474.63 g/mol
LogP7.95
Rot. Bonds1

About 5-(1,3-benzothiazol-2-yl)-1',3',3',5'-tetramethylspiro[benzo[f]chromene-3,2'-indole]

5-(1,3-benzothiazol-2-yl)-1',3',3',5'-tetramethylspiro[benzo[f]chromene-3,2'-indole] (PubChem CID 142761874) has the molecular formula C31H26N2OS and a molecular weight of 474.63 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-1',3',3',5'-tetramethylspiro[benzo[f]chromene-3,2'-indole].

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-1',3',3',5'-tetramethylspiro[benzo[f]chromene-3,2'-indole]
PubChem CID142761874
Molecular FormulaC31H26N2OS
Molecular Weight474.63 g/mol
Exact Mass474.18
IUPAC Name5-(1,3-benzothiazol-2-yl)-1',3',3',5'-tetramethylspiro[benzo[f]chromene-3,2'-indole]
SMILESCc1ccc2c(c1)C(C)(C)C1(C=Cc3c(c(-c4nc5ccccc5s4)cc4ccccc34)O1)N2C
InChIInChI=1S/C31H26N2OS/c1-19-13-14-26-24(17-19)30(2,3)31(33(26)4)16-15-22-21-10-6-5-9-20(21)18-23(28(22)34-31)29-32-25-11-7-8-12-27(25)35-29/h5-18H,1-4H3
InChIKeyZOUFOOSKRGJMMC-UHFFFAOYSA-N
XLogP7.95
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-1',3',3',5'-tetramethylspiro[benzo[f]chromene-3,2'-indole]?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-1',3',3',5'-tetramethylspiro[benzo[f]chromene-3,2'-indole] (CID 142761874) is 5-(1,3-benzothiazol-2-yl)-1',3',3',5'-tetramethylspiro[benzo[f]chromene-3,2'-indole].
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-1',3',3',5'-tetramethylspiro[benzo[f]chromene-3,2'-indole]?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-1',3',3',5'-tetramethylspiro[benzo[f]chromene-3,2'-indole] is Cc1ccc2c(c1)C(C)(C)C1(C=Cc3c(c(-c4nc5ccccc5s4)cc4ccccc34)O1)N2C.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-1',3',3',5'-tetramethylspiro[benzo[f]chromene-3,2'-indole]?
The InChIKey is ZOUFOOSKRGJMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2OS/c1-19-13-14-26-24(17-19)30(2,3)31(33(26)4)16-15-22-21-10-6-5-9-20(21)18-23(28(22)34-31)29-32-25-11-7-8-12-27(25)35-29/h5-18H,1-4H3.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-1',3',3',5'-tetramethylspiro[benzo[f]chromene-3,2'-indole]?
5-(1,3-benzothiazol-2-yl)-1',3',3',5'-tetramethylspiro[benzo[f]chromene-3,2'-indole] has a molecular weight of 474.63 g/mol, XLogP of 7.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-1',3',3',5'-tetramethylspiro[benzo[f]chromene-3,2'-indole] is sourced from PubChem (CID 142761874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).