methyl 4-chloro-2-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-thiazole-5-carboxylate

C8H9ClF2N2O3S — CID 104858522

IUPACmethyl 4-chloro-2-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC(F)(F)CO)nc1Cl
InChIInChI=1S/C8H9ClF2N2O3S/c1-16-6(15)4-5(9)13-7(17-4)12-2-8(10,11)3-14/h14H,2-3H2,1H3,(H,12,13)
InChIKeyBVXDQHWTEMQHLN-UHFFFAOYSA-N
MW286.69 g/mol
LogP1.62
Rot. Bonds5

About methyl 4-chloro-2-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 104858522) has the molecular formula C8H9ClF2N2O3S and a molecular weight of 286.69 g/mol. Its IUPAC name is methyl 4-chloro-2-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID104858522
Molecular FormulaC8H9ClF2N2O3S
Molecular Weight286.69 g/mol
Exact Mass286.00
IUPAC Namemethyl 4-chloro-2-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC(F)(F)CO)nc1Cl
InChIInChI=1S/C8H9ClF2N2O3S/c1-16-6(15)4-5(9)13-7(17-4)12-2-8(10,11)3-14/h14H,2-3H2,1H3,(H,12,13)
InChIKeyBVXDQHWTEMQHLN-UHFFFAOYSA-N
XLogP1.62
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.69
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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methyl 4-chloro-2-[[(2R)-2-hydroxypropyl]amino]-1,3-thiazole-5-carboxylate
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methyl 4-chloro-2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylate
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methyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
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methyl 4-chloro-2-[(2-methylcyclopropyl)methylamino]-1,3-thiazole-5-carboxylate
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methyl 4-chloro-2-[(2-hydroxyphenyl)methylamino]-1,3-thiazole-5-carboxylate
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methyl 4-chloro-2-(7-methyloctylamino)-1,3-thiazole-5-carboxylate
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methyl 4-chloro-2-[(4-methylcyclohexyl)methylamino]-1,3-thiazole-5-carboxylate
CID 61372601
methyl 4-chloro-2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-thiazole-5-carboxylate (CID 104858522) is methyl 4-chloro-2-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCC(F)(F)CO)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is BVXDQHWTEMQHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2N2O3S/c1-16-6(15)4-5(9)13-7(17-4)12-2-8(10,11)3-14/h14H,2-3H2,1H3,(H,12,13).
What are the key properties of methyl 4-chloro-2-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 286.69 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 104858522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).