methyl 4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carboxylate

C8H10ClNO3S2 — CID 66114997

IUPACmethyl 4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(SCCCO)nc1Cl
InChIInChI=1S/C8H10ClNO3S2/c1-13-7(12)5-6(9)10-8(15-5)14-4-2-3-11/h11H,2-4H2,1H3
InChIKeyVNZIDNYJXZAATB-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.06
Rot. Bonds5

About methyl 4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carboxylate (PubChem CID 66114997) has the molecular formula C8H10ClNO3S2 and a molecular weight of 267.76 g/mol. Its IUPAC name is methyl 4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carboxylate
PubChem CID66114997
Molecular FormulaC8H10ClNO3S2
Molecular Weight267.76 g/mol
Exact Mass266.98
IUPAC Namemethyl 4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(SCCCO)nc1Cl
InChIInChI=1S/C8H10ClNO3S2/c1-13-7(12)5-6(9)10-8(15-5)14-4-2-3-11/h11H,2-4H2,1H3
InChIKeyVNZIDNYJXZAATB-UHFFFAOYSA-N
XLogP2.06
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-Chloro-2-methoxy-1,3-thiazole-5-carboxylic acid
CID 19786335
Ethyl 2,4-dichloro-1,3-thiazole-5-carboxylate
CID 15141953
Methyl 4-chloro-2-(propan-2-yloxy)-1,3-thiazole-5-carboxylate
CID 60824790
Methyl 4-chloro-2-(propan-2-yl)-1,3-thiazole-5-carboxylate
CID 79078921
Methyl 4-chloro-2-(4,4,4-trifluorobutoxy)-1,3-thiazole-5-carboxylate
CID 82789085
Methyl 4-chloro-2-(3,3,3-trifluoropropoxy)-1,3-thiazole-5-carboxylate
CID 82953709
Ethyl 2-bromo-4-chloro-5-thiazolecarboxylate
CID 129963651
Ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanyl-1,3-thiazole-5-carboxylate
CID 167069109
Ethyl 4-chloro-2-iodo-1,3-thiazole-5-carboxylate
CID 170218980
2-Methoxyethyl 2,4-dichloro-1,3-thiazole-5-carboxylate
CID 170410220
Methyl 4-chloro-2-(methylthio)thiazole-5-carboxylate
CID 26598969
Methyl 4-chloro-2-(3-methoxy-3-oxopropyl)sulfanyl-1,3-thiazole-5-carboxylate
CID 54926725

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carboxylate (CID 66114997) is methyl 4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(SCCCO)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carboxylate?
The InChIKey is VNZIDNYJXZAATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO3S2/c1-13-7(12)5-6(9)10-8(15-5)14-4-2-3-11/h11H,2-4H2,1H3.
What are the key properties of methyl 4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carboxylate has a molecular weight of 267.76 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(3-hydroxypropylsulfanyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 66114997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).