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

C14H10ClN3O2S — CID 60845100

IUPACmethyl 4-chloro-2-(isoquinolin-5-ylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Nc2cccc3cnccc23)nc1Cl
InChIInChI=1S/C14H10ClN3O2S/c1-20-13(19)11-12(15)18-14(21-11)17-10-4-2-3-8-7-16-6-5-9(8)10/h2-7H,1H3,(H,17,18)
InChIKeyGXBIOKHOZXTUAA-UHFFFAOYSA-N
MW319.77 g/mol
LogP3.87
Rot. Bonds3

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

methyl 4-chloro-2-(isoquinolin-5-ylamino)-1,3-thiazole-5-carboxylate (PubChem CID 60845100) has the molecular formula C14H10ClN3O2S and a molecular weight of 319.77 g/mol. Its IUPAC name is methyl 4-chloro-2-(isoquinolin-5-ylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(isoquinolin-5-ylamino)-1,3-thiazole-5-carboxylate
PubChem CID60845100
Molecular FormulaC14H10ClN3O2S
Molecular Weight319.77 g/mol
Exact Mass319.02
IUPAC Namemethyl 4-chloro-2-(isoquinolin-5-ylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Nc2cccc3cnccc23)nc1Cl
InChIInChI=1S/C14H10ClN3O2S/c1-20-13(19)11-12(15)18-14(21-11)17-10-4-2-3-8-7-16-6-5-9(8)10/h2-7H,1H3,(H,17,18)
InChIKeyGXBIOKHOZXTUAA-UHFFFAOYSA-N
XLogP3.87
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-2-(2-methylanilino)-1,3-thiazole-5-carboxylate
CID 60823388
methyl 4-chloro-2-(2-cyanoanilino)-1,3-thiazole-5-carboxylate
CID 60844564
methyl 4-chloro-2-(4-methyl-3-pyridinyl)-1,3-thiazole-5-carboxylate
CID 79079553
methyl 4-chloro-2-(2-methoxy-5-methylanilino)-1,3-thiazole-5-carboxylate
CID 60845445
methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate
CID 60844908
methyl 4-chloro-2-(4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 60845269
methyl 2-(2-chloroanilino)-4-methyl-1,3-thiazole-5-carboxylate
CID 78916398
3-chloro-6-(isoquinolin-5-ylamino)pyridine-2-carboxylic acid
CID 43808588
methyl 4-chloro-2-(3-pyridin-2-yloxyanilino)-1,3-thiazole-5-carboxylate
CID 133428247
methyl 4-chloro-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate
CID 60846127
methyl 4-chloro-2-(2-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 82015757
methyl 3-chlorothieno[2,3-c]pyridine-2-carboxylate
CID 130058404

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(isoquinolin-5-ylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(isoquinolin-5-ylamino)-1,3-thiazole-5-carboxylate (CID 60845100) is methyl 4-chloro-2-(isoquinolin-5-ylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(isoquinolin-5-ylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(isoquinolin-5-ylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Nc2cccc3cnccc23)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(isoquinolin-5-ylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is GXBIOKHOZXTUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2S/c1-20-13(19)11-12(15)18-14(21-11)17-10-4-2-3-8-7-16-6-5-9(8)10/h2-7H,1H3,(H,17,18).
What are the key properties of methyl 4-chloro-2-(isoquinolin-5-ylamino)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(isoquinolin-5-ylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 319.77 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(isoquinolin-5-ylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 60845100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).