methyl (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylate

C14H14N2O3S2 — CID 177484309

IUPACmethyl (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylate
SMILESCOC(=O)[C@@H]1N=C(c2nc3ccc(O)cc3s2)SC1(C)C
InChIInChI=1S/C14H14N2O3S2/c1-14(2)10(13(18)19-3)16-12(21-14)11-15-8-5-4-7(17)6-9(8)20-11/h4-6,10,17H,1-3H3/t10-/m0/s1
InChIKeyQKYBWTHZJFTANR-JTQLQIEISA-N
MW322.41 g/mol
LogP2.82
Rot. Bonds2

About methyl (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylate

methyl (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylate (PubChem CID 177484309) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylate
PubChem CID177484309
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Namemethyl (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylate
SMILESCOC(=O)[C@@H]1N=C(c2nc3ccc(O)cc3s2)SC1(C)C
InChIInChI=1S/C14H14N2O3S2/c1-14(2)10(13(18)19-3)16-12(21-14)11-15-8-5-4-7(17)6-9(8)20-11/h4-6,10,17H,1-3H3/t10-/m0/s1
InChIKeyQKYBWTHZJFTANR-JTQLQIEISA-N
XLogP2.82
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

2-(6-chloro-5-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
CID 58108277
methyl 3-(6-hydroxy-1,3-benzothiazol-2-yl)benzoate
CID 58138527
S-phenyl 5,5-dimethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]-4H-1,3-thiazole-4-carbothioate
CID 10006544
2-(4-methoxy-1,3-thiazol-2-yl)-1,3-benzothiazol-6-ol
CID 136716732
(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid;(4S)-2-(7-hydroxy-2-oxochromen-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-[6-[(1-methylpyridin-1-ium-3-carbonyl)amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 159523503
2-(2-aminophenyl)-1,3-benzothiazol-6-ol
CID 149215571
N-[(2S)-1-[4-(6-hydroxy-1,3-benzothiazol-2-yl)phenoxy]propan-2-yl]acetamide
CID 67777623
N-[2-chloro-4-(6-hydroxy-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 10567607
2-(6-tert-butyl-4-dimethylsilyloxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
CID 131726771
7-(6-hydroxy-1,3-benzothiazol-2-yl)-1,2-dioxa-6-thia-8-azaspiro[3.4]oct-7-en-3-one
CID 135553570
2-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-1,3-thiazol-4-one
CID 139115168
2-(1-aminocyclopropyl)-1,3-benzothiazol-6-ol
CID 84779151

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylate (CID 177484309) is methyl (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylate is COC(=O)[C@@H]1N=C(c2nc3ccc(O)cc3s2)SC1(C)C.
What is the InChIKey of methyl (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylate?
The InChIKey is QKYBWTHZJFTANR-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-14(2)10(13(18)19-3)16-12(21-14)11-15-8-5-4-7(17)6-9(8)20-11/h4-6,10,17H,1-3H3/t10-/m0/s1.
What are the key properties of methyl (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylate?
methyl (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 177484309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).