[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-imino-methyl-oxo-λ6-sulfane

C20H23N3OS2 — CID 146412779

IUPAC[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=[S@](C)(=O)c1ccc2c(c1)CCN([C@H](C)c1ccc3scnc3c1)CC2
InChIInChI=1S/C20H23N3OS2/c1-14(16-4-6-20-19(12-16)22-13-25-20)23-9-7-15-3-5-18(26(2,21)24)11-17(15)8-10-23/h3-6,11-14,21H,7-10H2,1-2H3/t14-,26-/m1/s1
InChIKeyBWZJWTMDKQAGBU-IYJVBRSBSA-N
MW385.56 g/mol
LogP4.49
Rot. Bonds3

About [3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-imino-methyl-oxo-λ6-sulfane

[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 146412779) has the molecular formula C20H23N3OS2 and a molecular weight of 385.56 g/mol. Its IUPAC name is [3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-imino-methyl-oxo-λ6-sulfane
PubChem CID146412779
Molecular FormulaC20H23N3OS2
Molecular Weight385.56 g/mol
Exact Mass385.13
IUPAC Name[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=[S@](C)(=O)c1ccc2c(c1)CCN([C@H](C)c1ccc3scnc3c1)CC2
InChIInChI=1S/C20H23N3OS2/c1-14(16-4-6-20-19(12-16)22-13-25-20)23-9-7-15-3-5-18(26(2,21)24)11-17(15)8-10-23/h3-6,11-14,21H,7-10H2,1-2H3/t14-,26-/m1/s1
InChIKeyBWZJWTMDKQAGBU-IYJVBRSBSA-N
XLogP4.49
TPSA57.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
CID 146412633
[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane
CID 146414682
5-[(1S)-1-(7-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole
CID 146412435
5-[(1R)-1-(7-pyridin-3-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
CID 146413102
[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane
CID 142413992
[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane
CID 161239383
7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one
CID 146412484
N-[7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]acetamide
CID 146412558
N-[7-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]acetamide
CID 146412660
1-[5-[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,3-thiazol-2-yl]propan-2-one
CID 167678898
7-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-2-carboxamide
CID 146412655
5-(1-piperazin-1-ylethyl)-1,3-benzothiazole;dihydrochloride
CID 127264088

Frequently Asked Questions

What is the IUPAC name of [3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of [3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-imino-methyl-oxo-λ6-sulfane (CID 146412779) is [3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for [3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-imino-methyl-oxo-λ6-sulfane is [H]N=[S@](C)(=O)c1ccc2c(c1)CCN([C@H](C)c1ccc3scnc3c1)CC2.
What is the InChIKey of [3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-imino-methyl-oxo-λ6-sulfane?
The InChIKey is BWZJWTMDKQAGBU-IYJVBRSBSA-N. The full InChI is InChI=1S/C20H23N3OS2/c1-14(16-4-6-20-19(12-16)22-13-25-20)23-9-7-15-3-5-18(26(2,21)24)11-17(15)8-10-23/h3-6,11-14,21H,7-10H2,1-2H3/t14-,26-/m1/s1.
What are the key properties of [3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-imino-methyl-oxo-λ6-sulfane?
[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 385.56 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 146412779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).