7-sulfanylidene-10,11-dihydro-5H-benzo[d][2,1]benzothiazepine-3-carboxylic acid

C14H11NO2S2 — CID 54102818

IUPAC7-sulfanylidene-10,11-dihydro-5H-benzo[d][2,1]benzothiazepine-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NSC(=S)C1=C2CCC=C1
InChIInChI=1S/C14H11NO2S2/c16-13(17)8-5-6-10-9-3-1-2-4-11(9)14(18)19-15-12(10)7-8/h2,4-7,15H,1,3H2,(H,16,17)
InChIKeyNBRXPUQZRLUWHQ-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.89
Rot. Bonds1

About 7-sulfanylidene-10,11-dihydro-5H-benzo[d][2,1]benzothiazepine-3-carboxylic acid

7-sulfanylidene-10,11-dihydro-5H-benzo[d][2,1]benzothiazepine-3-carboxylic acid (PubChem CID 54102818) has the molecular formula C14H11NO2S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 7-sulfanylidene-10,11-dihydro-5H-benzo[d][2,1]benzothiazepine-3-carboxylic acid.

Molecular Properties

Compound Name7-sulfanylidene-10,11-dihydro-5H-benzo[d][2,1]benzothiazepine-3-carboxylic acid
PubChem CID54102818
Molecular FormulaC14H11NO2S2
Molecular Weight289.38 g/mol
Exact Mass289.02
IUPAC Name7-sulfanylidene-10,11-dihydro-5H-benzo[d][2,1]benzothiazepine-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NSC(=S)C1=C2CCC=C1
InChIInChI=1S/C14H11NO2S2/c16-13(17)8-5-6-10-9-3-1-2-4-11(9)14(18)19-15-12(10)7-8/h2,4-7,15H,1,3H2,(H,16,17)
InChIKeyNBRXPUQZRLUWHQ-UHFFFAOYSA-N
XLogP3.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-oxo-10,11-dihydro-5H-benzo[d][2,1]benzothiazepine-3-carboxylic acid
CID 54460063
naphthalene-2,6-dicarboxylic acid;thorium
CID 175461115
3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-7-carboxylic acid
CID 115096230
1-(oxomethylidene)-3,4-dihydro-2H-isoquinoline-6-carboxylic acid
CID 176533475
ethene;naphthalene-2,6-dicarboxylic acid
CID 66988682
heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid
CID 101463764
3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
CID 11389961
5-oxo-8H-naphthalene-2-carboxylic acid
CID 67897142
piperidine-2,6-dione;terephthalic acid
CID 175551012
CID 67200510
CID 67200510
bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964
1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carboxylic acid
CID 174400538

Frequently Asked Questions

What is the IUPAC name of 7-sulfanylidene-10,11-dihydro-5H-benzo[d][2,1]benzothiazepine-3-carboxylic acid?
The IUPAC name of 7-sulfanylidene-10,11-dihydro-5H-benzo[d][2,1]benzothiazepine-3-carboxylic acid (CID 54102818) is 7-sulfanylidene-10,11-dihydro-5H-benzo[d][2,1]benzothiazepine-3-carboxylic acid.
What is the SMILES notation for 7-sulfanylidene-10,11-dihydro-5H-benzo[d][2,1]benzothiazepine-3-carboxylic acid?
The canonical SMILES for 7-sulfanylidene-10,11-dihydro-5H-benzo[d][2,1]benzothiazepine-3-carboxylic acid is O=C(O)c1ccc2c(c1)NSC(=S)C1=C2CCC=C1.
What is the InChIKey of 7-sulfanylidene-10,11-dihydro-5H-benzo[d][2,1]benzothiazepine-3-carboxylic acid?
The InChIKey is NBRXPUQZRLUWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S2/c16-13(17)8-5-6-10-9-3-1-2-4-11(9)14(18)19-15-12(10)7-8/h2,4-7,15H,1,3H2,(H,16,17).
What are the key properties of 7-sulfanylidene-10,11-dihydro-5H-benzo[d][2,1]benzothiazepine-3-carboxylic acid?
7-sulfanylidene-10,11-dihydro-5H-benzo[d][2,1]benzothiazepine-3-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 3.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-sulfanylidene-10,11-dihydro-5H-benzo[d][2,1]benzothiazepine-3-carboxylic acid is sourced from PubChem (CID 54102818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).