5-(1,3-benzothiazol-2-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

C29H23N3OS — CID 54312984

IUPAC5-(1,3-benzothiazol-2-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCN1c2ccccc2C(C)(C)C12C=Nc1c(c(-c3nc4ccccc4s3)cc3ccccc13)O2
InChIInChI=1S/C29H23N3OS/c1-28(2)21-12-6-8-14-23(21)32(3)29(28)17-30-25-19-11-5-4-10-18(19)16-20(26(25)33-29)27-31-22-13-7-9-15-24(22)34-27/h4-17H,1-3H3
InChIKeySMESTJROOBCNTL-UHFFFAOYSA-N
MW461.59 g/mol
LogP7.34
Rot. Bonds1

About 5-(1,3-benzothiazol-2-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

5-(1,3-benzothiazol-2-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (PubChem CID 54312984) has the molecular formula C29H23N3OS and a molecular weight of 461.59 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
PubChem CID54312984
Molecular FormulaC29H23N3OS
Molecular Weight461.59 g/mol
Exact Mass461.16
IUPAC Name5-(1,3-benzothiazol-2-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCN1c2ccccc2C(C)(C)C12C=Nc1c(c(-c3nc4ccccc4s3)cc3ccccc13)O2
InChIInChI=1S/C29H23N3OS/c1-28(2)21-12-6-8-14-23(21)32(3)29(28)17-30-25-19-11-5-4-10-18(19)16-20(26(25)33-29)27-31-22-13-7-9-15-24(22)34-27/h4-17H,1-3H3
InChIKeySMESTJROOBCNTL-UHFFFAOYSA-N
XLogP7.34
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (CID 54312984) is 5-(1,3-benzothiazol-2-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is CN1c2ccccc2C(C)(C)C12C=Nc1c(c(-c3nc4ccccc4s3)cc3ccccc13)O2.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The InChIKey is SMESTJROOBCNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3OS/c1-28(2)21-12-6-8-14-23(21)32(3)29(28)17-30-25-19-11-5-4-10-18(19)16-20(26(25)33-29)27-31-22-13-7-9-15-24(22)34-27/h4-17H,1-3H3.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
5-(1,3-benzothiazol-2-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] has a molecular weight of 461.59 g/mol, XLogP of 7.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is sourced from PubChem (CID 54312984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).