2-[1-(4-methoxyphenyl)-2-[9-(4-methoxyphenyl)carbazol-3-yl]indol-3-yl]-1,3-benzothiazole

C41H29N3O2S — CID 21301876

IUPAC2-[1-(4-methoxyphenyl)-2-[9-(4-methoxyphenyl)carbazol-3-yl]indol-3-yl]-1,3-benzothiazole
SMILESCOc1ccc(-n2c(-c3ccc4c(c3)c3ccccc3n4-c3ccc(OC)cc3)c(-c3nc4ccccc4s3)c3ccccc32)cc1
InChIInChI=1S/C41H29N3O2S/c1-45-29-20-16-27(17-21-29)43-35-12-6-3-9-31(35)33-25-26(15-24-37(33)43)40-39(41-42-34-11-5-8-14-38(34)47-41)32-10-4-7-13-36(32)44(40)28-18-22-30(46-2)23-19-28/h3-25H,1-2H3
InChIKeyMHFDOROYTKFZJS-UHFFFAOYSA-N
MW627.77 g/mol
LogP10.69
Rot. Bonds6

About 2-[1-(4-methoxyphenyl)-2-[9-(4-methoxyphenyl)carbazol-3-yl]indol-3-yl]-1,3-benzothiazole

2-[1-(4-methoxyphenyl)-2-[9-(4-methoxyphenyl)carbazol-3-yl]indol-3-yl]-1,3-benzothiazole (PubChem CID 21301876) has the molecular formula C41H29N3O2S and a molecular weight of 627.77 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-2-[9-(4-methoxyphenyl)carbazol-3-yl]indol-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)-2-[9-(4-methoxyphenyl)carbazol-3-yl]indol-3-yl]-1,3-benzothiazole
PubChem CID21301876
Molecular FormulaC41H29N3O2S
Molecular Weight627.77 g/mol
Exact Mass627.20
IUPAC Name2-[1-(4-methoxyphenyl)-2-[9-(4-methoxyphenyl)carbazol-3-yl]indol-3-yl]-1,3-benzothiazole
SMILESCOc1ccc(-n2c(-c3ccc4c(c3)c3ccccc3n4-c3ccc(OC)cc3)c(-c3nc4ccccc4s3)c3ccccc32)cc1
InChIInChI=1S/C41H29N3O2S/c1-45-29-20-16-27(17-21-29)43-35-12-6-3-9-31(35)33-25-26(15-24-37(33)43)40-39(41-42-34-11-5-8-14-38(34)47-41)32-10-4-7-13-36(32)44(40)28-18-22-30(46-2)23-19-28/h3-25H,1-2H3
InChIKeyMHFDOROYTKFZJS-UHFFFAOYSA-N
XLogP10.69
TPSA41.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.77
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-(6-Methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]aniline
CID 44428897
4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine
CID 57394203
2-[4-[2-(4-Methoxyphenyl)-5-methylpyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190477
6-Fluoro-2-[4-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190779
6-Methoxy-2-[4-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190782
2-[4-[2-(4-Fluorophenyl)-5-methylpyrrol-1-yl]phenyl]-6-methoxy-1,3-benzothiazole
CID 72190783
6-Methoxy-2-[4-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190784
6-Methoxy-2-[4-[2-methyl-5-(4-nitrophenyl)pyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72191082
4-(6-Methoxy-benzothiazol-2-yl)-2-methylphenyl-amine
CID 10516204
6-Methoxy-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazole
CID 152969239
6-Methoxy-3-methyl-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazol-3-ium
CID 170907367
2-[2-[[2-[[2-(1,3-Benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole
CID 139219154

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-2-[9-(4-methoxyphenyl)carbazol-3-yl]indol-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(4-methoxyphenyl)-2-[9-(4-methoxyphenyl)carbazol-3-yl]indol-3-yl]-1,3-benzothiazole (CID 21301876) is 2-[1-(4-methoxyphenyl)-2-[9-(4-methoxyphenyl)carbazol-3-yl]indol-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)-2-[9-(4-methoxyphenyl)carbazol-3-yl]indol-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(4-methoxyphenyl)-2-[9-(4-methoxyphenyl)carbazol-3-yl]indol-3-yl]-1,3-benzothiazole is COc1ccc(-n2c(-c3ccc4c(c3)c3ccccc3n4-c3ccc(OC)cc3)c(-c3nc4ccccc4s3)c3ccccc32)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)-2-[9-(4-methoxyphenyl)carbazol-3-yl]indol-3-yl]-1,3-benzothiazole?
The InChIKey is MHFDOROYTKFZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N3O2S/c1-45-29-20-16-27(17-21-29)43-35-12-6-3-9-31(35)33-25-26(15-24-37(33)43)40-39(41-42-34-11-5-8-14-38(34)47-41)32-10-4-7-13-36(32)44(40)28-18-22-30(46-2)23-19-28/h3-25H,1-2H3.
What are the key properties of 2-[1-(4-methoxyphenyl)-2-[9-(4-methoxyphenyl)carbazol-3-yl]indol-3-yl]-1,3-benzothiazole?
2-[1-(4-methoxyphenyl)-2-[9-(4-methoxyphenyl)carbazol-3-yl]indol-3-yl]-1,3-benzothiazole has a molecular weight of 627.77 g/mol, XLogP of 10.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)-2-[9-(4-methoxyphenyl)carbazol-3-yl]indol-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 21301876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).