4-[(3-chloro-6H-benzo[b][1,4]benzothiazepin-5-yl)methyl]benzoic acid

C21H16ClNO2S — CID 19777978

IUPAC4-[(3-chloro-6H-benzo[b][1,4]benzothiazepin-5-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2Cc3ccccc3Sc3ccc(Cl)cc32)cc1
InChIInChI=1S/C21H16ClNO2S/c22-17-9-10-20-18(11-17)23(13-16-3-1-2-4-19(16)26-20)12-14-5-7-15(8-6-14)21(24)25/h1-11H,12-13H2,(H,24,25)
InChIKeySHIGUBOAXKKTAY-UHFFFAOYSA-N
MW381.88 g/mol
LogP5.71
Rot. Bonds3

About 4-[(3-chloro-6H-benzo[b][1,4]benzothiazepin-5-yl)methyl]benzoic acid

4-[(3-chloro-6H-benzo[b][1,4]benzothiazepin-5-yl)methyl]benzoic acid (PubChem CID 19777978) has the molecular formula C21H16ClNO2S and a molecular weight of 381.88 g/mol. Its IUPAC name is 4-[(3-chloro-6H-benzo[b][1,4]benzothiazepin-5-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-chloro-6H-benzo[b][1,4]benzothiazepin-5-yl)methyl]benzoic acid
PubChem CID19777978
Molecular FormulaC21H16ClNO2S
Molecular Weight381.88 g/mol
Exact Mass381.06
IUPAC Name4-[(3-chloro-6H-benzo[b][1,4]benzothiazepin-5-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2Cc3ccccc3Sc3ccc(Cl)cc32)cc1
InChIInChI=1S/C21H16ClNO2S/c22-17-9-10-20-18(11-17)23(13-16-3-1-2-4-19(16)26-20)12-14-5-7-15(8-6-14)21(24)25/h1-11H,12-13H2,(H,24,25)
InChIKeySHIGUBOAXKKTAY-UHFFFAOYSA-N
XLogP5.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.88
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-6H-benzo[b][1,4]benzothiazepin-5-yl)methyl]benzoic acid?
The IUPAC name of 4-[(3-chloro-6H-benzo[b][1,4]benzothiazepin-5-yl)methyl]benzoic acid (CID 19777978) is 4-[(3-chloro-6H-benzo[b][1,4]benzothiazepin-5-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-chloro-6H-benzo[b][1,4]benzothiazepin-5-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(3-chloro-6H-benzo[b][1,4]benzothiazepin-5-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2Cc3ccccc3Sc3ccc(Cl)cc32)cc1.
What is the InChIKey of 4-[(3-chloro-6H-benzo[b][1,4]benzothiazepin-5-yl)methyl]benzoic acid?
The InChIKey is SHIGUBOAXKKTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO2S/c22-17-9-10-20-18(11-17)23(13-16-3-1-2-4-19(16)26-20)12-14-5-7-15(8-6-14)21(24)25/h1-11H,12-13H2,(H,24,25).
What are the key properties of 4-[(3-chloro-6H-benzo[b][1,4]benzothiazepin-5-yl)methyl]benzoic acid?
4-[(3-chloro-6H-benzo[b][1,4]benzothiazepin-5-yl)methyl]benzoic acid has a molecular weight of 381.88 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-6H-benzo[b][1,4]benzothiazepin-5-yl)methyl]benzoic acid is sourced from PubChem (CID 19777978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).