[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

C21H20N2O5S — CID 7400450

IUPAC[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESC[C@@H]1CCN(C(=O)COC(=O)Cn2c(=O)oc3ccccc32)c2ccccc2S1
InChIInChI=1S/C21H20N2O5S/c1-14-10-11-22(16-7-3-5-9-18(16)29-14)19(24)13-27-20(25)12-23-15-6-2-4-8-17(15)28-21(23)26/h2-9,14H,10-13H2,1H3/t14-/m1/s1
InChIKeyNQPCXVLRXXEXMN-CQSZACIVSA-N
MW412.47 g/mol
LogP3.06
Rot. Bonds4

About [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (PubChem CID 7400450) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
PubChem CID7400450
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESC[C@@H]1CCN(C(=O)COC(=O)Cn2c(=O)oc3ccccc32)c2ccccc2S1
InChIInChI=1S/C21H20N2O5S/c1-14-10-11-22(16-7-3-5-9-18(16)29-14)19(24)13-27-20(25)12-23-15-6-2-4-8-17(15)28-21(23)26/h2-9,14H,10-13H2,1H3/t14-/m1/s1
InChIKeyNQPCXVLRXXEXMN-CQSZACIVSA-N
XLogP3.06
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate with MolForge

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Related Compounds

[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 26502077
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 55374149
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(oxolan-2-yl)acetate
CID 56808989
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797716
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-methylbenzoate
CID 16522799
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400999
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764213
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726654
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate
CID 55425956
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861537
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785222

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The IUPAC name of [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (CID 7400450) is [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.
What is the SMILES notation for [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The canonical SMILES for [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is C[C@@H]1CCN(C(=O)COC(=O)Cn2c(=O)oc3ccccc32)c2ccccc2S1.
What is the InChIKey of [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The InChIKey is NQPCXVLRXXEXMN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-14-10-11-22(16-7-3-5-9-18(16)29-14)19(24)13-27-20(25)12-23-15-6-2-4-8-17(15)28-21(23)26/h2-9,14H,10-13H2,1H3/t14-/m1/s1.
What are the key properties of [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate has a molecular weight of 412.47 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is sourced from PubChem (CID 7400450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).