2-methyl-4-(thiazepin-4-yl)benzoic acid

C13H11NO2S — CID 70289022

IUPAC2-methyl-4-(thiazepin-4-yl)benzoic acid
SMILESCc1cc(C2=CC=CSN=C2)ccc1C(=O)O
InChIInChI=1S/C13H11NO2S/c1-9-7-10(4-5-12(9)13(15)16)11-3-2-6-17-14-8-11/h2-8H,1H3,(H,15,16)
InChIKeyTUHFBZRBWBEVDV-UHFFFAOYSA-N
MW245.30 g/mol
LogP3.32
Rot. Bonds2

About 2-methyl-4-(thiazepin-4-yl)benzoic acid

2-methyl-4-(thiazepin-4-yl)benzoic acid (PubChem CID 70289022) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-methyl-4-(thiazepin-4-yl)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(thiazepin-4-yl)benzoic acid
PubChem CID70289022
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name2-methyl-4-(thiazepin-4-yl)benzoic acid
SMILESCc1cc(C2=CC=CSN=C2)ccc1C(=O)O
InChIInChI=1S/C13H11NO2S/c1-9-7-10(4-5-12(9)13(15)16)11-3-2-6-17-14-8-11/h2-8H,1H3,(H,15,16)
InChIKeyTUHFBZRBWBEVDV-UHFFFAOYSA-N
XLogP3.32
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(4-methylthiophen-2-yl)benzoic acid
CID 172650087
4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methylbenzoic acid
CID 22338794
4-(4-fluorophenyl)-2-methylbenzoic acid
CID 46314576
2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid
CID 123556870
CID 162313209
CID 162313209
4-[3-(2-amino-1,3-thiazol-4-yl)phenyl]-2-methylbenzoic acid
CID 155410143
2-methyl-4-(1-propan-2-ylpyrazol-4-yl)benzoic acid
CID 162677620
4-[1-(difluoromethyl)pyrazol-4-yl]-2-methylbenzoic acid
CID 171392245
4-(hydroxymethyl)-2-methylbenzoic acid
CID 23212172
2-amino-5-(4-amino-3-methylphenyl)benzoic acid
CID 143962907
2-methyl-4-prop-1-en-2-ylbenzoic acid
CID 130288134
ethane;4-(3-fluorophenyl)-2-methylbenzoic acid
CID 143634129

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(thiazepin-4-yl)benzoic acid?
The IUPAC name of 2-methyl-4-(thiazepin-4-yl)benzoic acid (CID 70289022) is 2-methyl-4-(thiazepin-4-yl)benzoic acid.
What is the SMILES notation for 2-methyl-4-(thiazepin-4-yl)benzoic acid?
The canonical SMILES for 2-methyl-4-(thiazepin-4-yl)benzoic acid is Cc1cc(C2=CC=CSN=C2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-(thiazepin-4-yl)benzoic acid?
The InChIKey is TUHFBZRBWBEVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c1-9-7-10(4-5-12(9)13(15)16)11-3-2-6-17-14-8-11/h2-8H,1H3,(H,15,16).
What are the key properties of 2-methyl-4-(thiazepin-4-yl)benzoic acid?
2-methyl-4-(thiazepin-4-yl)benzoic acid has a molecular weight of 245.30 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(thiazepin-4-yl)benzoic acid is sourced from PubChem (CID 70289022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).