2-(9-ethyl-6-methoxycarbazol-3-yl)-1,3-benzothiazole

C22H18N2OS — CID 155929743

IUPAC2-(9-ethyl-6-methoxycarbazol-3-yl)-1,3-benzothiazole
SMILESCCn1c2ccc(OC)cc2c2cc(-c3nc4ccccc4s3)ccc21
InChIInChI=1S/C22H18N2OS/c1-3-24-19-10-8-14(22-23-18-6-4-5-7-21(18)26-22)12-16(19)17-13-15(25-2)9-11-20(17)24/h4-13H,3H2,1-2H3
InChIKeyVDUBMDPNGOHFBN-UHFFFAOYSA-N
MW358.47 g/mol
LogP6.10
Rot. Bonds3

About 2-(9-ethyl-6-methoxycarbazol-3-yl)-1,3-benzothiazole

2-(9-ethyl-6-methoxycarbazol-3-yl)-1,3-benzothiazole (PubChem CID 155929743) has the molecular formula C22H18N2OS and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-(9-ethyl-6-methoxycarbazol-3-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(9-ethyl-6-methoxycarbazol-3-yl)-1,3-benzothiazole
PubChem CID155929743
Molecular FormulaC22H18N2OS
Molecular Weight358.47 g/mol
Exact Mass358.11
IUPAC Name2-(9-ethyl-6-methoxycarbazol-3-yl)-1,3-benzothiazole
SMILESCCn1c2ccc(OC)cc2c2cc(-c3nc4ccccc4s3)ccc21
InChIInChI=1S/C22H18N2OS/c1-3-24-19-10-8-14(22-23-18-6-4-5-7-21(18)26-22)12-16(19)17-13-15(25-2)9-11-20(17)24/h4-13H,3H2,1-2H3
InChIKeyVDUBMDPNGOHFBN-UHFFFAOYSA-N
XLogP6.10
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.47
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-Methoxy-1,2-dimethylindol-3-yl)-1,3-thiazol-2-amine
CID 804956
2-{5-methoxy-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
CID 9866031
4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylaniline
CID 11129817
[2-(2-Chloro-benzothiazol-6-yl)-ethyl]-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10573100
(2-Benzothiazol-6-yl-ethyl)-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 11793296
4-[6-(6-Methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]aniline
CID 44428897
4-(1,3-Benzothiazol-2-ylsulfanyl)-6-methoxy-2-methylquinoline
CID 224687
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-[2-(2-methyl-benzothiazol-6-yl)-ethyl]-amine
CID 10500014
4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 18830136
2-(4-Methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole
CID 24818819
2-(3,5-Dimethoxyphenyl)-1-methyl-5-(4-methylsulfanylphenyl)-3-thiophen-2-ylindole
CID 44142641
N,N-dimethyl-4-[(E)-2-[3-(4-phenoxybutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 57392730

Frequently Asked Questions

What is the IUPAC name of 2-(9-ethyl-6-methoxycarbazol-3-yl)-1,3-benzothiazole?
The IUPAC name of 2-(9-ethyl-6-methoxycarbazol-3-yl)-1,3-benzothiazole (CID 155929743) is 2-(9-ethyl-6-methoxycarbazol-3-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(9-ethyl-6-methoxycarbazol-3-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(9-ethyl-6-methoxycarbazol-3-yl)-1,3-benzothiazole is CCn1c2ccc(OC)cc2c2cc(-c3nc4ccccc4s3)ccc21.
What is the InChIKey of 2-(9-ethyl-6-methoxycarbazol-3-yl)-1,3-benzothiazole?
The InChIKey is VDUBMDPNGOHFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2OS/c1-3-24-19-10-8-14(22-23-18-6-4-5-7-21(18)26-22)12-16(19)17-13-15(25-2)9-11-20(17)24/h4-13H,3H2,1-2H3.
What are the key properties of 2-(9-ethyl-6-methoxycarbazol-3-yl)-1,3-benzothiazole?
2-(9-ethyl-6-methoxycarbazol-3-yl)-1,3-benzothiazole has a molecular weight of 358.47 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-ethyl-6-methoxycarbazol-3-yl)-1,3-benzothiazole is sourced from PubChem (CID 155929743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).