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

C33H25N3OS — CID 101176918

IUPAC5'-(1,3-benzothiazol-2-yl)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]
SMILESCN1c2ccc3ccccc3c2C(C)(C)C12C=Nc1c(c(-c3nc4ccccc4s3)cc3ccccc13)O2
InChIInChI=1S/C33H25N3OS/c1-32(2)28-22-12-6-4-10-20(22)16-17-26(28)36(3)33(32)19-34-29-23-13-7-5-11-21(23)18-24(30(29)37-33)31-35-25-14-8-9-15-27(25)38-31/h4-19H,1-3H3
InChIKeyISBHQNVGLFKLLN-UHFFFAOYSA-N
MW511.65 g/mol
LogP8.49
Rot. Bonds1

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

5'-(1,3-benzothiazol-2-yl)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine] (PubChem CID 101176918) has the molecular formula C33H25N3OS and a molecular weight of 511.65 g/mol. Its IUPAC name is 5'-(1,3-benzothiazol-2-yl)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine].

Molecular Properties

Compound Name5'-(1,3-benzothiazol-2-yl)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]
PubChem CID101176918
Molecular FormulaC33H25N3OS
Molecular Weight511.65 g/mol
Exact Mass511.17
IUPAC Name5'-(1,3-benzothiazol-2-yl)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]
SMILESCN1c2ccc3ccccc3c2C(C)(C)C12C=Nc1c(c(-c3nc4ccccc4s3)cc3ccccc13)O2
InChIInChI=1S/C33H25N3OS/c1-32(2)28-22-12-6-4-10-20(22)16-17-26(28)36(3)33(32)19-34-29-23-13-7-5-11-21(23)18-24(30(29)37-33)31-35-25-14-8-9-15-27(25)38-31/h4-19H,1-3H3
InChIKeyISBHQNVGLFKLLN-UHFFFAOYSA-N
XLogP8.49
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1,3-benzothiazol-2-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 54312984
5-(1,3-benzothiazol-2-yl)-1',3',3',5'-tetramethylspiro[benzo[f]chromene-3,2'-indole]
CID 142761874
(2R)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]
CID 6990035
2-(2-methylquinolin-3-yl)-1,3-benzothiazole
CID 163587218
2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzothiazole
CID 164803725
5-(iodomethyl)-1'-[2-[2-[5-(iodomethyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-1'-yl]ethoxy]ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 44540350
10-methylthiochromeno[2,3-b]indole
CID 150606991
8-methoxy-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 4676098
2-(2,2-dimethyl-3,4-dihydrochromen-8-yl)-1,3-benzothiazole
CID 13051686
2-(5-methoxynaphthalen-1-yl)-1,3-benzothiazole
CID 142679253
2-[4-(3-phenylphenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056561
3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalene-1-carbaldehyde
CID 135711152

Frequently Asked Questions

What is the IUPAC name of 5'-(1,3-benzothiazol-2-yl)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]?
The IUPAC name of 5'-(1,3-benzothiazol-2-yl)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine] (CID 101176918) is 5'-(1,3-benzothiazol-2-yl)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine].
What is the SMILES notation for 5'-(1,3-benzothiazol-2-yl)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]?
The canonical SMILES for 5'-(1,3-benzothiazol-2-yl)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine] is CN1c2ccc3ccccc3c2C(C)(C)C12C=Nc1c(c(-c3nc4ccccc4s3)cc3ccccc13)O2.
What is the InChIKey of 5'-(1,3-benzothiazol-2-yl)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]?
The InChIKey is ISBHQNVGLFKLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3OS/c1-32(2)28-22-12-6-4-10-20(22)16-17-26(28)36(3)33(32)19-34-29-23-13-7-5-11-21(23)18-24(30(29)37-33)31-35-25-14-8-9-15-27(25)38-31/h4-19H,1-3H3.
What are the key properties of 5'-(1,3-benzothiazol-2-yl)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]?
5'-(1,3-benzothiazol-2-yl)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine] has a molecular weight of 511.65 g/mol, XLogP of 8.49, 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)-1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine] is sourced from PubChem (CID 101176918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).