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

C9H8ClN3O2S2 — CID 49430782

IUPACmethyl 4-chloro-2-(1,3-thiazol-4-ylmethylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2cscn2)nc1Cl
InChIInChI=1S/C9H8ClN3O2S2/c1-15-8(14)6-7(10)13-9(17-6)11-2-5-3-16-4-12-5/h3-4H,2H2,1H3,(H,11,13)
InChIKeyHNAMQEBIWZNDGX-UHFFFAOYSA-N
MW289.77 g/mol
LogP2.65
Rot. Bonds4

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

methyl 4-chloro-2-(1,3-thiazol-4-ylmethylamino)-1,3-thiazole-5-carboxylate (PubChem CID 49430782) has the molecular formula C9H8ClN3O2S2 and a molecular weight of 289.77 g/mol. Its IUPAC name is methyl 4-chloro-2-(1,3-thiazol-4-ylmethylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(1,3-thiazol-4-ylmethylamino)-1,3-thiazole-5-carboxylate
PubChem CID49430782
Molecular FormulaC9H8ClN3O2S2
Molecular Weight289.77 g/mol
Exact Mass288.97
IUPAC Namemethyl 4-chloro-2-(1,3-thiazol-4-ylmethylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCc2cscn2)nc1Cl
InChIInChI=1S/C9H8ClN3O2S2/c1-15-8(14)6-7(10)13-9(17-6)11-2-5-3-16-4-12-5/h3-4H,2H2,1H3,(H,11,13)
InChIKeyHNAMQEBIWZNDGX-UHFFFAOYSA-N
XLogP2.65
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(1,3-thiazol-4-ylmethylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(1,3-thiazol-4-ylmethylamino)-1,3-thiazole-5-carboxylate (CID 49430782) is methyl 4-chloro-2-(1,3-thiazol-4-ylmethylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(1,3-thiazol-4-ylmethylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(1,3-thiazol-4-ylmethylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCc2cscn2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(1,3-thiazol-4-ylmethylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is HNAMQEBIWZNDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2S2/c1-15-8(14)6-7(10)13-9(17-6)11-2-5-3-16-4-12-5/h3-4H,2H2,1H3,(H,11,13).
What are the key properties of methyl 4-chloro-2-(1,3-thiazol-4-ylmethylamino)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(1,3-thiazol-4-ylmethylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 289.77 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(1,3-thiazol-4-ylmethylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 49430782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).