methyl 5-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate

C14H12ClN3O2S — CID 79407021

IUPACmethyl 5-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2c(Cl)ccc3scnc23)[nH]1
InChIInChI=1S/C14H12ClN3O2S/c1-20-14(19)10-4-2-8(18-10)6-16-12-9(15)3-5-11-13(12)17-7-21-11/h2-5,7,16,18H,6H2,1H3
InChIKeyOTEAGNXAACPZRR-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.68
Rot. Bonds4

About methyl 5-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate

methyl 5-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79407021) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is methyl 5-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate
PubChem CID79407021
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Namemethyl 5-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2c(Cl)ccc3scnc23)[nH]1
InChIInChI=1S/C14H12ClN3O2S/c1-20-14(19)10-4-2-8(18-10)6-16-12-9(15)3-5-11-13(12)17-7-21-11/h2-5,7,16,18H,6H2,1H3
InChIKeyOTEAGNXAACPZRR-UHFFFAOYSA-N
XLogP3.68
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate (CID 79407021) is methyl 5-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNc2c(Cl)ccc3scnc23)[nH]1.
What is the InChIKey of methyl 5-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is OTEAGNXAACPZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-20-14(19)10-4-2-8(18-10)6-16-12-9(15)3-5-11-13(12)17-7-21-11/h2-5,7,16,18H,6H2,1H3.
What are the key properties of methyl 5-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 321.79 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79407021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).