7-acetyloxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid

C12H13NO4S — CID 89079856

IUPAC7-acetyloxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid
SMILESCC(=O)Oc1ccc2c(c1)CN(C(=O)O)CCS2
InChIInChI=1S/C12H13NO4S/c1-8(14)17-10-2-3-11-9(6-10)7-13(12(15)16)4-5-18-11/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeyKVLRJGWFFRUNMN-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.20
Rot. Bonds1

About 7-acetyloxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid

7-acetyloxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid (PubChem CID 89079856) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 7-acetyloxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid.

Molecular Properties

Compound Name7-acetyloxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid
PubChem CID89079856
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name7-acetyloxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid
SMILESCC(=O)Oc1ccc2c(c1)CN(C(=O)O)CCS2
InChIInChI=1S/C12H13NO4S/c1-8(14)17-10-2-3-11-9(6-10)7-13(12(15)16)4-5-18-11/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeyKVLRJGWFFRUNMN-UHFFFAOYSA-N
XLogP2.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Aladorian
CID 11161474
7-Methoxy-4-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine
CID 24763624
1-(7-Methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)prop-2-en-1-one
CID 11391024
2-iodo-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
CID 11405814
3-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-oxopropanoic acid
CID 16118226
7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide
CID 16118364
N,N-diethyl-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide
CID 16118365
(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-piperidin-1-ylmethanone
CID 16118367
N-hydroxy-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide
CID 16118368
Methyl 2-(7-methoxy-2,3-dihydrobenzo[f][1,4]thiazepin-4(5H)-yl)-2-oxoacetate
CID 16118509
1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-3-piperidin-1-ylpropan-1-one
CID 16118510
N,N-diethyl-2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoacetamide
CID 16118511

Frequently Asked Questions

What is the IUPAC name of 7-acetyloxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid?
The IUPAC name of 7-acetyloxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid (CID 89079856) is 7-acetyloxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid.
What is the SMILES notation for 7-acetyloxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid?
The canonical SMILES for 7-acetyloxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid is CC(=O)Oc1ccc2c(c1)CN(C(=O)O)CCS2.
What is the InChIKey of 7-acetyloxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid?
The InChIKey is KVLRJGWFFRUNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-8(14)17-10-2-3-11-9(6-10)7-13(12(15)16)4-5-18-11/h2-3,6H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 7-acetyloxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid?
7-acetyloxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid has a molecular weight of 267.31 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyloxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid is sourced from PubChem (CID 89079856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).