tert-butyl 2-chloro-1,3-thiazole-5-carboxylate;2-methoxy-1,3-thiazole-5-carboxylic acid

C13H15ClN2O5S2 — CID 158791708

IUPACtert-butyl 2-chloro-1,3-thiazole-5-carboxylate;2-methoxy-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)c1cnc(Cl)s1.COc1ncc(C(=O)O)s1
InChIInChI=1S/C8H10ClNO2S.C5H5NO3S/c1-8(2,3)12-6(11)5-4-10-7(9)13-5;1-9-5-6-2-3(10-5)4(7)8/h4H,1-3H3;2H,1H3,(H,7,8)
InChIKeyISIYAPRABOVZKJ-UHFFFAOYSA-N
MW378.86 g/mol
LogP3.60
Rot. Bonds3

About tert-butyl 2-chloro-1,3-thiazole-5-carboxylate;2-methoxy-1,3-thiazole-5-carboxylic acid

tert-butyl 2-chloro-1,3-thiazole-5-carboxylate;2-methoxy-1,3-thiazole-5-carboxylic acid (PubChem CID 158791708) has the molecular formula C13H15ClN2O5S2 and a molecular weight of 378.86 g/mol. Its IUPAC name is tert-butyl 2-chloro-1,3-thiazole-5-carboxylate;2-methoxy-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 2-chloro-1,3-thiazole-5-carboxylate;2-methoxy-1,3-thiazole-5-carboxylic acid
PubChem CID158791708
Molecular FormulaC13H15ClN2O5S2
Molecular Weight378.86 g/mol
Exact Mass378.01
IUPAC Nametert-butyl 2-chloro-1,3-thiazole-5-carboxylate;2-methoxy-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)c1cnc(Cl)s1.COc1ncc(C(=O)O)s1
InChIInChI=1S/C8H10ClNO2S.C5H5NO3S/c1-8(2,3)12-6(11)5-4-10-7(9)13-5;1-9-5-6-2-3(10-5)4(7)8/h4H,1-3H3;2H,1H3,(H,7,8)
InChIKeyISIYAPRABOVZKJ-UHFFFAOYSA-N
XLogP3.60
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylic acid;2-methoxyethyl 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylate
CID 162148824
2,2-difluoro-1-(2-methoxy-1,3-thiazol-5-yl)propan-1-one
CID 131090488
chlorobenzene;ethyl 2-chloro-1,3-thiazole-5-carboxylate
CID 20535196
tert-butyl 2-(3-methoxybut-3-enylamino)-1,3-thiazole-5-carboxylate
CID 170222019
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,3-thiazole-5-carboxylic acid
CID 87648198
2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 124567722
tert-butyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate
CID 3738801
2-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carboxylic acid
CID 141374832
tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate
CID 119081516
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
CID 150499338
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-5-yl]acetic acid
CID 71744301
2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid
CID 52987939

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-1,3-thiazole-5-carboxylate;2-methoxy-1,3-thiazole-5-carboxylic acid?
The IUPAC name of tert-butyl 2-chloro-1,3-thiazole-5-carboxylate;2-methoxy-1,3-thiazole-5-carboxylic acid (CID 158791708) is tert-butyl 2-chloro-1,3-thiazole-5-carboxylate;2-methoxy-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for tert-butyl 2-chloro-1,3-thiazole-5-carboxylate;2-methoxy-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for tert-butyl 2-chloro-1,3-thiazole-5-carboxylate;2-methoxy-1,3-thiazole-5-carboxylic acid is CC(C)(C)OC(=O)c1cnc(Cl)s1.COc1ncc(C(=O)O)s1.
What is the InChIKey of tert-butyl 2-chloro-1,3-thiazole-5-carboxylate;2-methoxy-1,3-thiazole-5-carboxylic acid?
The InChIKey is ISIYAPRABOVZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2S.C5H5NO3S/c1-8(2,3)12-6(11)5-4-10-7(9)13-5;1-9-5-6-2-3(10-5)4(7)8/h4H,1-3H3;2H,1H3,(H,7,8).
What are the key properties of tert-butyl 2-chloro-1,3-thiazole-5-carboxylate;2-methoxy-1,3-thiazole-5-carboxylic acid?
tert-butyl 2-chloro-1,3-thiazole-5-carboxylate;2-methoxy-1,3-thiazole-5-carboxylic acid has a molecular weight of 378.86 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-1,3-thiazole-5-carboxylate;2-methoxy-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 158791708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).