3-(2-tert-butylphenyl)-4-methyl-7-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-carboxylic acid

C22H32NO2S+ — CID 58299296

IUPAC3-(2-tert-butylphenyl)-4-methyl-7-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-carboxylic acid
SMILESCC(C)C1CCC(C)C2C1SC(C(=O)O)=[N+]2c1ccccc1C(C)(C)C
InChIInChI=1S/C22H31NO2S/c1-13(2)15-12-11-14(3)18-19(15)26-20(21(24)25)23(18)17-10-8-7-9-16(17)22(4,5)6/h7-10,13-15,18-19H,11-12H2,1-6H3/p+1
InChIKeyRREVKIPNETWGHM-UHFFFAOYSA-O
MW374.57 g/mol
LogP5.30
Rot. Bonds3

About 3-(2-tert-butylphenyl)-4-methyl-7-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-carboxylic acid

3-(2-tert-butylphenyl)-4-methyl-7-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-carboxylic acid (PubChem CID 58299296) has the molecular formula C22H32NO2S+ and a molecular weight of 374.57 g/mol. Its IUPAC name is 3-(2-tert-butylphenyl)-4-methyl-7-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-tert-butylphenyl)-4-methyl-7-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-carboxylic acid
PubChem CID58299296
Molecular FormulaC22H32NO2S+
Molecular Weight374.57 g/mol
Exact Mass374.21
IUPAC Name3-(2-tert-butylphenyl)-4-methyl-7-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-carboxylic acid
SMILESCC(C)C1CCC(C)C2C1SC(C(=O)O)=[N+]2c1ccccc1C(C)(C)C
InChIInChI=1S/C22H31NO2S/c1-13(2)15-12-11-14(3)18-19(15)26-20(21(24)25)23(18)17-10-8-7-9-16(17)22(4,5)6/h7-10,13-15,18-19H,11-12H2,1-6H3/p+1
InChIKeyRREVKIPNETWGHM-UHFFFAOYSA-O
XLogP5.30
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylphenyl)-4-methyl-7-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-carboxylic acid?
The IUPAC name of 3-(2-tert-butylphenyl)-4-methyl-7-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-carboxylic acid (CID 58299296) is 3-(2-tert-butylphenyl)-4-methyl-7-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-carboxylic acid.
What is the SMILES notation for 3-(2-tert-butylphenyl)-4-methyl-7-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-carboxylic acid?
The canonical SMILES for 3-(2-tert-butylphenyl)-4-methyl-7-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-carboxylic acid is CC(C)C1CCC(C)C2C1SC(C(=O)O)=[N+]2c1ccccc1C(C)(C)C.
What is the InChIKey of 3-(2-tert-butylphenyl)-4-methyl-7-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-carboxylic acid?
The InChIKey is RREVKIPNETWGHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H31NO2S/c1-13(2)15-12-11-14(3)18-19(15)26-20(21(24)25)23(18)17-10-8-7-9-16(17)22(4,5)6/h7-10,13-15,18-19H,11-12H2,1-6H3/p+1.
What are the key properties of 3-(2-tert-butylphenyl)-4-methyl-7-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-carboxylic acid?
3-(2-tert-butylphenyl)-4-methyl-7-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-carboxylic acid has a molecular weight of 374.57 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylphenyl)-4-methyl-7-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-carboxylic acid is sourced from PubChem (CID 58299296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).