2-[5-(2,3-dihydroindol-1-yl)-2-(3,4-dihydro-2H-thiochromen-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzothiazole

C40H29N5S3 — CID 141087948

IUPAC2-[5-(2,3-dihydroindol-1-yl)-2-(3,4-dihydro-2H-thiochromen-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzothiazole
SMILESc1csc(-c2cc(N3CCc4ccccc43)c(-c3nc4ncccc4[nH]3)c(-c3nc4ccccc4s3)c2C2CCc3ccccc3S2)c1
InChIInChI=1S/C40H29N5S3/c1-4-13-29-24(9-1)19-21-45(29)30-23-26(32-16-8-22-46-32)35(34-18-17-25-10-2-5-14-31(25)47-34)37(40-43-27-11-3-6-15-33(27)48-40)36(30)39-42-28-12-7-20-41-38(28)44-39/h1-16,20,22-23,34H,17-19,21H2,(H,41,42,44)
InChIKeyQCKXRGAYRRMFQB-UHFFFAOYSA-N
MW675.91 g/mol
LogP11.10
Rot. Bonds5

About 2-[5-(2,3-dihydroindol-1-yl)-2-(3,4-dihydro-2H-thiochromen-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzothiazole

2-[5-(2,3-dihydroindol-1-yl)-2-(3,4-dihydro-2H-thiochromen-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzothiazole (PubChem CID 141087948) has the molecular formula C40H29N5S3 and a molecular weight of 675.91 g/mol. Its IUPAC name is 2-[5-(2,3-dihydroindol-1-yl)-2-(3,4-dihydro-2H-thiochromen-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[5-(2,3-dihydroindol-1-yl)-2-(3,4-dihydro-2H-thiochromen-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzothiazole
PubChem CID141087948
Molecular FormulaC40H29N5S3
Molecular Weight675.91 g/mol
Exact Mass675.16
IUPAC Name2-[5-(2,3-dihydroindol-1-yl)-2-(3,4-dihydro-2H-thiochromen-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzothiazole
SMILESc1csc(-c2cc(N3CCc4ccccc43)c(-c3nc4ncccc4[nH]3)c(-c3nc4ccccc4s3)c2C2CCc3ccccc3S2)c1
InChIInChI=1S/C40H29N5S3/c1-4-13-29-24(9-1)19-21-45(29)30-23-26(32-16-8-22-46-32)35(34-18-17-25-10-2-5-14-31(25)47-34)37(40-43-27-11-3-6-15-33(27)48-40)36(30)39-42-28-12-7-20-41-38(28)44-39/h1-16,20,22-23,34H,17-19,21H2,(H,41,42,44)
InChIKeyQCKXRGAYRRMFQB-UHFFFAOYSA-N
XLogP11.10
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.91
LogP ≤ 511.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-(2,3-dihydroindol-1-yl)-2-(3,4-dihydro-2H-thiochromen-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzothiazole with MolForge

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Related Compounds

1H-Imidazole-5-methanamine, 1-[(3-amino[1,1'-biphenyl]-4-yl)methyl]-N-[6-(2-benzothiazolyl)[1,1'-biphenyl]-3-yl]-
CID 44157365
4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 9984979
4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(2-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
CID 44157138
4-(1,3-benzothiazol-2-yl)-3-(2,3-dimethylphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44157139
4-(1,3-benzothiazol-2-yl)-N-[[3-[(4-ethylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline
CID 44158293
4-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44158370
N-[2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
CID 44532390
N-[2-(1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
CID 44532392
4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-pyridin-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 72546290
4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-thiophen-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 72546291
N-[[3-[[4-(2-aminophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline
CID 72546292
4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
CID 72546535

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dihydroindol-1-yl)-2-(3,4-dihydro-2H-thiochromen-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzothiazole?
The IUPAC name of 2-[5-(2,3-dihydroindol-1-yl)-2-(3,4-dihydro-2H-thiochromen-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzothiazole (CID 141087948) is 2-[5-(2,3-dihydroindol-1-yl)-2-(3,4-dihydro-2H-thiochromen-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[5-(2,3-dihydroindol-1-yl)-2-(3,4-dihydro-2H-thiochromen-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[5-(2,3-dihydroindol-1-yl)-2-(3,4-dihydro-2H-thiochromen-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzothiazole is c1csc(-c2cc(N3CCc4ccccc43)c(-c3nc4ncccc4[nH]3)c(-c3nc4ccccc4s3)c2C2CCc3ccccc3S2)c1.
What is the InChIKey of 2-[5-(2,3-dihydroindol-1-yl)-2-(3,4-dihydro-2H-thiochromen-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzothiazole?
The InChIKey is QCKXRGAYRRMFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N5S3/c1-4-13-29-24(9-1)19-21-45(29)30-23-26(32-16-8-22-46-32)35(34-18-17-25-10-2-5-14-31(25)47-34)37(40-43-27-11-3-6-15-33(27)48-40)36(30)39-42-28-12-7-20-41-38(28)44-39/h1-16,20,22-23,34H,17-19,21H2,(H,41,42,44).
What are the key properties of 2-[5-(2,3-dihydroindol-1-yl)-2-(3,4-dihydro-2H-thiochromen-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzothiazole?
2-[5-(2,3-dihydroindol-1-yl)-2-(3,4-dihydro-2H-thiochromen-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzothiazole has a molecular weight of 675.91 g/mol, XLogP of 11.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-dihydroindol-1-yl)-2-(3,4-dihydro-2H-thiochromen-2-yl)-6-(1H-imidazo[4,5-b]pyridin-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzothiazole is sourced from PubChem (CID 141087948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).