N-[(5-chloro-1-methylpyrrol-2-yl)methyl]-1,2-benzothiazol-5-amine

C13H12ClN3S — CID 164614257

IUPACN-[(5-chloro-1-methylpyrrol-2-yl)methyl]-1,2-benzothiazol-5-amine
SMILESCn1c(Cl)ccc1CNc1ccc2sncc2c1
InChIInChI=1S/C13H12ClN3S/c1-17-11(3-5-13(17)14)8-15-10-2-4-12-9(6-10)7-16-18-12/h2-7,15H,8H2,1H3
InChIKeyFJDQRRWWRIDYAW-UHFFFAOYSA-N
MW277.78 g/mol
LogP3.90
Rot. Bonds3

About N-[(5-chloro-1-methylpyrrol-2-yl)methyl]-1,2-benzothiazol-5-amine

N-[(5-chloro-1-methylpyrrol-2-yl)methyl]-1,2-benzothiazol-5-amine (PubChem CID 164614257) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is N-[(5-chloro-1-methylpyrrol-2-yl)methyl]-1,2-benzothiazol-5-amine.

Molecular Properties

Compound NameN-[(5-chloro-1-methylpyrrol-2-yl)methyl]-1,2-benzothiazol-5-amine
PubChem CID164614257
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC NameN-[(5-chloro-1-methylpyrrol-2-yl)methyl]-1,2-benzothiazol-5-amine
SMILESCn1c(Cl)ccc1CNc1ccc2sncc2c1
InChIInChI=1S/C13H12ClN3S/c1-17-11(3-5-13(17)14)8-15-10-2-4-12-9(6-10)7-16-18-12/h2-7,15H,8H2,1H3
InChIKeyFJDQRRWWRIDYAW-UHFFFAOYSA-N
XLogP3.90
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1,2-benzothiazol-5-amine
CID 164613314
N-[1-(5-chloro-1,3-thiazol-2-yl)ethyl]-1,2-benzothiazol-5-amine
CID 164613198
N-[(5-chlorothiadiazol-4-yl)methyl]-1,2-benzothiazol-5-amine
CID 164628708
N-[(5-chlorothiophen-2-yl)methyl]-1,2-benzothiazol-5-amine
CID 164622452
5-Amino-6-fluoro-3-(3-methyl-2-pyridyl)-1,2-benzisothiazole
CID 11288411
N-[(5-chlorothiophen-2-yl)methyl]-2-(6-fluoroindol-1-yl)ethanamine
CID 62563227
N-[(5-chlorothiophen-2-yl)methyl]-2-(5-fluoroindol-1-yl)ethanamine
CID 63852165
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-fluoroindol-1-yl)ethanamine
CID 82792107
N-((3-fluoropyridin-2-yl)methyl)benzo[d]isothiazol-5-amine
CID 178374569
5-Amino-3-(1-methylpyrrol-2-yl)-1,2-benzisothiazole
CID 20634275
3-(3-methyl-1H-pyrrol-2-yl)-1,2-benzothiazol-5-amine
CID 136416659
3-chloro-N-(1,2-thiazol-4-ylsulfanyl)-1H-indol-7-amine
CID 170949712

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1-methylpyrrol-2-yl)methyl]-1,2-benzothiazol-5-amine?
The IUPAC name of N-[(5-chloro-1-methylpyrrol-2-yl)methyl]-1,2-benzothiazol-5-amine (CID 164614257) is N-[(5-chloro-1-methylpyrrol-2-yl)methyl]-1,2-benzothiazol-5-amine.
What is the SMILES notation for N-[(5-chloro-1-methylpyrrol-2-yl)methyl]-1,2-benzothiazol-5-amine?
The canonical SMILES for N-[(5-chloro-1-methylpyrrol-2-yl)methyl]-1,2-benzothiazol-5-amine is Cn1c(Cl)ccc1CNc1ccc2sncc2c1.
What is the InChIKey of N-[(5-chloro-1-methylpyrrol-2-yl)methyl]-1,2-benzothiazol-5-amine?
The InChIKey is FJDQRRWWRIDYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S/c1-17-11(3-5-13(17)14)8-15-10-2-4-12-9(6-10)7-16-18-12/h2-7,15H,8H2,1H3.
What are the key properties of N-[(5-chloro-1-methylpyrrol-2-yl)methyl]-1,2-benzothiazol-5-amine?
N-[(5-chloro-1-methylpyrrol-2-yl)methyl]-1,2-benzothiazol-5-amine has a molecular weight of 277.78 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1-methylpyrrol-2-yl)methyl]-1,2-benzothiazol-5-amine is sourced from PubChem (CID 164614257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).