(5S)-3-ethoxycarbonyl-6,6-dimethyl-2,5-dihydro-1,4-thiazine-5-carboxylic acid

C10H15NO4S — CID 90942124

IUPAC(5S)-3-ethoxycarbonyl-6,6-dimethyl-2,5-dihydro-1,4-thiazine-5-carboxylic acid
SMILESCCOC(=O)C1=N[C@@H](C(=O)O)C(C)(C)SC1
InChIInChI=1S/C10H15NO4S/c1-4-15-9(14)6-5-16-10(2,3)7(11-6)8(12)13/h7H,4-5H2,1-3H3,(H,12,13)/t7-/m0/s1
InChIKeyCZIDJLJULZRXEM-ZETCQYMHSA-N
MW245.30 g/mol
LogP0.97
Rot. Bonds3

About (5S)-3-ethoxycarbonyl-6,6-dimethyl-2,5-dihydro-1,4-thiazine-5-carboxylic acid

(5S)-3-ethoxycarbonyl-6,6-dimethyl-2,5-dihydro-1,4-thiazine-5-carboxylic acid (PubChem CID 90942124) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is (5S)-3-ethoxycarbonyl-6,6-dimethyl-2,5-dihydro-1,4-thiazine-5-carboxylic acid.

Molecular Properties

Compound Name(5S)-3-ethoxycarbonyl-6,6-dimethyl-2,5-dihydro-1,4-thiazine-5-carboxylic acid
PubChem CID90942124
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name(5S)-3-ethoxycarbonyl-6,6-dimethyl-2,5-dihydro-1,4-thiazine-5-carboxylic acid
SMILESCCOC(=O)C1=N[C@@H](C(=O)O)C(C)(C)SC1
InChIInChI=1S/C10H15NO4S/c1-4-15-9(14)6-5-16-10(2,3)7(11-6)8(12)13/h7H,4-5H2,1-3H3,(H,12,13)/t7-/m0/s1
InChIKeyCZIDJLJULZRXEM-ZETCQYMHSA-N
XLogP0.97
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2,2-dimethyl-5H-1,3-thiazole-4-carboxylate;prop-1-en-2-olate
CID 159620761
ethyl (6R)-6-hydroxy-5,5,6-trimethyl-4H-oxazine-3-carboxylate
CID 23241211
ethyl N-(2,2-dimethylthietan-3-yl)carbamate
CID 130725515
ethyl 4H-triazole-5-carboxylate
CID 97300974
ethyl (5S)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 99990033
(5S)-3-ethoxycarbonyl-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 71351524
ethyl 5-hydroxy-5-phenyl-4H-1,2-oxazole-3-carboxylate
CID 131845862
2-ethoxycarbonyl-3H-pyrrole-4-carboxylic acid
CID 58278577
(3R)-5-ethoxycarbonyl-3-methyl-2-(2-methylphenyl)-4H-pyrazole-3-carboxylic acid
CID 95657465
CID 11389679
CID 11389679
(3S)-7-ethoxycarbonyl-2,2-dimethyl-5,6-dioxo-3H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 10780475
ethyl (4S)-3-[[(4S)-4-ethoxycarbonyl-5,5-dimethyl-1,3-thiazolidin-3-yl]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
CID 11101222

Frequently Asked Questions

What is the IUPAC name of (5S)-3-ethoxycarbonyl-6,6-dimethyl-2,5-dihydro-1,4-thiazine-5-carboxylic acid?
The IUPAC name of (5S)-3-ethoxycarbonyl-6,6-dimethyl-2,5-dihydro-1,4-thiazine-5-carboxylic acid (CID 90942124) is (5S)-3-ethoxycarbonyl-6,6-dimethyl-2,5-dihydro-1,4-thiazine-5-carboxylic acid.
What is the SMILES notation for (5S)-3-ethoxycarbonyl-6,6-dimethyl-2,5-dihydro-1,4-thiazine-5-carboxylic acid?
The canonical SMILES for (5S)-3-ethoxycarbonyl-6,6-dimethyl-2,5-dihydro-1,4-thiazine-5-carboxylic acid is CCOC(=O)C1=N[C@@H](C(=O)O)C(C)(C)SC1.
What is the InChIKey of (5S)-3-ethoxycarbonyl-6,6-dimethyl-2,5-dihydro-1,4-thiazine-5-carboxylic acid?
The InChIKey is CZIDJLJULZRXEM-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-4-15-9(14)6-5-16-10(2,3)7(11-6)8(12)13/h7H,4-5H2,1-3H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (5S)-3-ethoxycarbonyl-6,6-dimethyl-2,5-dihydro-1,4-thiazine-5-carboxylic acid?
(5S)-3-ethoxycarbonyl-6,6-dimethyl-2,5-dihydro-1,4-thiazine-5-carboxylic acid has a molecular weight of 245.30 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-ethoxycarbonyl-6,6-dimethyl-2,5-dihydro-1,4-thiazine-5-carboxylic acid is sourced from PubChem (CID 90942124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).