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

C9H7ClN4O2S — CID 60823083

IUPACmethyl 2-[bis(cyanomethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(CC#N)CC#N)nc1Cl
InChIInChI=1S/C9H7ClN4O2S/c1-16-8(15)6-7(10)13-9(17-6)14(4-2-11)5-3-12/h4-5H2,1H3
InChIKeyAFIMDMOOLPBGIB-UHFFFAOYSA-N
MW270.70 g/mol
LogP1.44
Rot. Bonds4

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

methyl 2-[bis(cyanomethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate (PubChem CID 60823083) has the molecular formula C9H7ClN4O2S and a molecular weight of 270.70 g/mol. Its IUPAC name is methyl 2-[bis(cyanomethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[bis(cyanomethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate
PubChem CID60823083
Molecular FormulaC9H7ClN4O2S
Molecular Weight270.70 g/mol
Exact Mass270.00
IUPAC Namemethyl 2-[bis(cyanomethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(CC#N)CC#N)nc1Cl
InChIInChI=1S/C9H7ClN4O2S/c1-16-8(15)6-7(10)13-9(17-6)14(4-2-11)5-3-12/h4-5H2,1H3
InChIKeyAFIMDMOOLPBGIB-UHFFFAOYSA-N
XLogP1.44
TPSA90.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.70
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis(cyanomethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[bis(cyanomethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate (CID 60823083) is methyl 2-[bis(cyanomethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[bis(cyanomethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[bis(cyanomethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N(CC#N)CC#N)nc1Cl.
What is the InChIKey of methyl 2-[bis(cyanomethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate?
The InChIKey is AFIMDMOOLPBGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O2S/c1-16-8(15)6-7(10)13-9(17-6)14(4-2-11)5-3-12/h4-5H2,1H3.
What are the key properties of methyl 2-[bis(cyanomethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate?
methyl 2-[bis(cyanomethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate has a molecular weight of 270.70 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis(cyanomethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 60823083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).