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

C11H12ClN3O2S2 — CID 47442964

IUPACmethyl 4-chloro-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(C)Cc2csc(C)n2)nc1Cl
InChIInChI=1S/C11H12ClN3O2S2/c1-6-13-7(5-18-6)4-15(2)11-14-9(12)8(19-11)10(16)17-3/h5H,4H2,1-3H3
InChIKeyRFBXGXJXAGNXBJ-UHFFFAOYSA-N
MW317.82 g/mol
LogP2.98
Rot. Bonds4

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

methyl 4-chloro-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 47442964) has the molecular formula C11H12ClN3O2S2 and a molecular weight of 317.82 g/mol. Its IUPAC name is methyl 4-chloro-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID47442964
Molecular FormulaC11H12ClN3O2S2
Molecular Weight317.82 g/mol
Exact Mass317.01
IUPAC Namemethyl 4-chloro-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(C)Cc2csc(C)n2)nc1Cl
InChIInChI=1S/C11H12ClN3O2S2/c1-6-13-7(5-18-6)4-15(2)11-14-9(12)8(19-11)10(16)17-3/h5H,4H2,1-3H3
InChIKeyRFBXGXJXAGNXBJ-UHFFFAOYSA-N
XLogP2.98
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1,3-thiazole-5-carboxylate (CID 47442964) is methyl 4-chloro-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N(C)Cc2csc(C)n2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is RFBXGXJXAGNXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2S2/c1-6-13-7(5-18-6)4-15(2)11-14-9(12)8(19-11)10(16)17-3/h5H,4H2,1-3H3.
What are the key properties of methyl 4-chloro-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 317.82 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 47442964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).