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

C22H17ClN2O4S — CID 157411174

IUPAC4-[[(3R)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2cscn2)cc1
InChIInChI=1S/C22H17ClN2O4S/c23-16-5-6-18-15(7-16)8-20(26)19(9-17-11-30-12-24-17)25(21(18)27)10-13-1-3-14(4-2-13)22(28)29/h1-7,11-12,19H,8-10H2,(H,28,29)/t19-/m1/s1
InChIKeyBOHPKQYZYGEFQJ-LJQANCHMSA-N
MW440.91 g/mol
LogP3.87
Rot. Bonds5

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

4-[[(3R)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid (PubChem CID 157411174) has the molecular formula C22H17ClN2O4S and a molecular weight of 440.91 g/mol. Its IUPAC name is 4-[[(3R)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid
PubChem CID157411174
Molecular FormulaC22H17ClN2O4S
Molecular Weight440.91 g/mol
Exact Mass440.06
IUPAC Name4-[[(3R)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2cscn2)cc1
InChIInChI=1S/C22H17ClN2O4S/c23-16-5-6-18-15(7-16)8-20(26)19(9-17-11-30-12-24-17)25(21(18)27)10-13-1-3-14(4-2-13)22(28)29/h1-7,11-12,19H,8-10H2,(H,28,29)/t19-/m1/s1
InChIKeyBOHPKQYZYGEFQJ-LJQANCHMSA-N
XLogP3.87
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid (CID 157411174) is 4-[[(3R)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2cscn2)cc1.
What is the InChIKey of 4-[[(3R)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid?
The InChIKey is BOHPKQYZYGEFQJ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H17ClN2O4S/c23-16-5-6-18-15(7-16)8-20(26)19(9-17-11-30-12-24-17)25(21(18)27)10-13-1-3-14(4-2-13)22(28)29/h1-7,11-12,19H,8-10H2,(H,28,29)/t19-/m1/s1.
What are the key properties of 4-[[(3R)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid?
4-[[(3R)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid has a molecular weight of 440.91 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-7-chloro-1,4-dioxo-3-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 157411174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).