methyl 4-[[(3S)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate

C23H19ClN2O4S — CID 158824630

IUPACmethyl 4-[[(3S)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@@H]2Cc2cscn2)cc1
InChIInChI=1S/C23H19ClN2O4S/c1-30-23(29)15-4-2-14(3-5-15)11-26-20(10-18-12-31-13-25-18)21(27)9-16-8-17(24)6-7-19(16)22(26)28/h2-8,12-13,20H,9-11H2,1H3/t20-/m0/s1
InChIKeyZJJQDIZXDSAZDE-FQEVSTJZSA-N
MW454.94 g/mol
LogP3.96
Rot. Bonds5

About methyl 4-[[(3S)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate

methyl 4-[[(3S)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate (PubChem CID 158824630) has the molecular formula C23H19ClN2O4S and a molecular weight of 454.94 g/mol. Its IUPAC name is methyl 4-[[(3S)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3S)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate
PubChem CID158824630
Molecular FormulaC23H19ClN2O4S
Molecular Weight454.94 g/mol
Exact Mass454.08
IUPAC Namemethyl 4-[[(3S)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@@H]2Cc2cscn2)cc1
InChIInChI=1S/C23H19ClN2O4S/c1-30-23(29)15-4-2-14(3-5-15)11-26-20(10-18-12-31-13-25-18)21(27)9-16-8-17(24)6-7-19(16)22(26)28/h2-8,12-13,20H,9-11H2,1H3/t20-/m0/s1
InChIKeyZJJQDIZXDSAZDE-FQEVSTJZSA-N
XLogP3.96
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(3S)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(3S)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate (CID 158824630) is methyl 4-[[(3S)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3S)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3S)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@@H]2Cc2cscn2)cc1.
What is the InChIKey of methyl 4-[[(3S)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate?
The InChIKey is ZJJQDIZXDSAZDE-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H19ClN2O4S/c1-30-23(29)15-4-2-14(3-5-15)11-26-20(10-18-12-31-13-25-18)21(27)9-16-8-17(24)6-7-19(16)22(26)28/h2-8,12-13,20H,9-11H2,1H3/t20-/m0/s1.
What are the key properties of methyl 4-[[(3S)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate?
methyl 4-[[(3S)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate has a molecular weight of 454.94 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3S)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoate is sourced from PubChem (CID 158824630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).