2-methoxy-4-[2-methylpropyl-(4,7,7-trimethyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)amino]benzoic acid

C22H30N2O3S — CID 163599365

IUPAC2-methoxy-4-[2-methylpropyl-(4,7,7-trimethyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)amino]benzoic acid
SMILESCOc1cc(N(CC(C)C)c2nc3c(s2)C(C)(C)CCC3C)ccc1C(=O)O
InChIInChI=1S/C22H30N2O3S/c1-13(2)12-24(15-7-8-16(20(25)26)17(11-15)27-6)21-23-18-14(3)9-10-22(4,5)19(18)28-21/h7-8,11,13-14H,9-10,12H2,1-6H3,(H,25,26)
InChIKeyGWGPYTVMIZRTCU-UHFFFAOYSA-N
MW402.56 g/mol
LogP5.82
Rot. Bonds6

About 2-methoxy-4-[2-methylpropyl-(4,7,7-trimethyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)amino]benzoic acid

2-methoxy-4-[2-methylpropyl-(4,7,7-trimethyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)amino]benzoic acid (PubChem CID 163599365) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-methoxy-4-[2-methylpropyl-(4,7,7-trimethyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[2-methylpropyl-(4,7,7-trimethyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)amino]benzoic acid
PubChem CID163599365
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name2-methoxy-4-[2-methylpropyl-(4,7,7-trimethyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)amino]benzoic acid
SMILESCOc1cc(N(CC(C)C)c2nc3c(s2)C(C)(C)CCC3C)ccc1C(=O)O
InChIInChI=1S/C22H30N2O3S/c1-13(2)12-24(15-7-8-16(20(25)26)17(11-15)27-6)21-23-18-14(3)9-10-22(4,5)19(18)28-21/h7-8,11,13-14H,9-10,12H2,1-6H3,(H,25,26)
InChIKeyGWGPYTVMIZRTCU-UHFFFAOYSA-N
XLogP5.82
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[2-methylpropyl-(4,7,7-trimethyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)amino]benzoic acid?
The IUPAC name of 2-methoxy-4-[2-methylpropyl-(4,7,7-trimethyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)amino]benzoic acid (CID 163599365) is 2-methoxy-4-[2-methylpropyl-(4,7,7-trimethyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)amino]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[2-methylpropyl-(4,7,7-trimethyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)amino]benzoic acid?
The canonical SMILES for 2-methoxy-4-[2-methylpropyl-(4,7,7-trimethyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)amino]benzoic acid is COc1cc(N(CC(C)C)c2nc3c(s2)C(C)(C)CCC3C)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-[2-methylpropyl-(4,7,7-trimethyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)amino]benzoic acid?
The InChIKey is GWGPYTVMIZRTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-13(2)12-24(15-7-8-16(20(25)26)17(11-15)27-6)21-23-18-14(3)9-10-22(4,5)19(18)28-21/h7-8,11,13-14H,9-10,12H2,1-6H3,(H,25,26).
What are the key properties of 2-methoxy-4-[2-methylpropyl-(4,7,7-trimethyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)amino]benzoic acid?
2-methoxy-4-[2-methylpropyl-(4,7,7-trimethyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)amino]benzoic acid has a molecular weight of 402.56 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[2-methylpropyl-(4,7,7-trimethyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)amino]benzoic acid is sourced from PubChem (CID 163599365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).