dimethyl (5R,6R,7S)-2-(methylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate

C19H22N2O4S — CID 71606636

IUPACdimethyl (5R,6R,7S)-2-(methylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate
SMILESCNc1nc2c(s1)[C@H](C(=O)OC)[C@H](C(=O)OC)[C@H](c1ccc(C)cc1)C2
InChIInChI=1S/C19H22N2O4S/c1-10-5-7-11(8-6-10)12-9-13-16(26-19(20-2)21-13)15(18(23)25-4)14(12)17(22)24-3/h5-8,12,14-15H,9H2,1-4H3,(H,20,21)/t12-,14+,15+/m0/s1
InChIKeyCRXRHIUSAHLEFS-NWANDNLSSA-N
MW374.46 g/mol
LogP2.88
Rot. Bonds4

About dimethyl (5R,6R,7S)-2-(methylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate

dimethyl (5R,6R,7S)-2-(methylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate (PubChem CID 71606636) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is dimethyl (5R,6R,7S)-2-(methylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5R,6R,7S)-2-(methylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate
PubChem CID71606636
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Namedimethyl (5R,6R,7S)-2-(methylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate
SMILESCNc1nc2c(s1)[C@H](C(=O)OC)[C@H](C(=O)OC)[C@H](c1ccc(C)cc1)C2
InChIInChI=1S/C19H22N2O4S/c1-10-5-7-11(8-6-10)12-9-13-16(26-19(20-2)21-13)15(18(23)25-4)14(12)17(22)24-3/h5-8,12,14-15H,9H2,1-4H3,(H,20,21)/t12-,14+,15+/m0/s1
InChIKeyCRXRHIUSAHLEFS-NWANDNLSSA-N
XLogP2.88
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl (5R,6R,7S)-2-(methylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate?
The IUPAC name of dimethyl (5R,6R,7S)-2-(methylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate (CID 71606636) is dimethyl (5R,6R,7S)-2-(methylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate.
What is the SMILES notation for dimethyl (5R,6R,7S)-2-(methylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate?
The canonical SMILES for dimethyl (5R,6R,7S)-2-(methylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate is CNc1nc2c(s1)[C@H](C(=O)OC)[C@H](C(=O)OC)[C@H](c1ccc(C)cc1)C2.
What is the InChIKey of dimethyl (5R,6R,7S)-2-(methylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate?
The InChIKey is CRXRHIUSAHLEFS-NWANDNLSSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-10-5-7-11(8-6-10)12-9-13-16(26-19(20-2)21-13)15(18(23)25-4)14(12)17(22)24-3/h5-8,12,14-15H,9H2,1-4H3,(H,20,21)/t12-,14+,15+/m0/s1.
What are the key properties of dimethyl (5R,6R,7S)-2-(methylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate?
dimethyl (5R,6R,7S)-2-(methylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate has a molecular weight of 374.46 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5R,6R,7S)-2-(methylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate is sourced from PubChem (CID 71606636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).