2-[(4-chloropyrimidin-5-yl)methyl]-1,3-benzothiazole

C12H8ClN3S — CID 105371357

IUPAC2-[(4-chloropyrimidin-5-yl)methyl]-1,3-benzothiazole
SMILESClc1ncncc1Cc1nc2ccccc2s1
InChIInChI=1S/C12H8ClN3S/c13-12-8(6-14-7-15-12)5-11-16-9-3-1-2-4-10(9)17-11/h1-4,6-7H,5H2
InChIKeyDOYALCLLFHHOBE-UHFFFAOYSA-N
MW261.74 g/mol
LogP3.33
Rot. Bonds2

About 2-[(4-chloropyrimidin-5-yl)methyl]-1,3-benzothiazole

2-[(4-chloropyrimidin-5-yl)methyl]-1,3-benzothiazole (PubChem CID 105371357) has the molecular formula C12H8ClN3S and a molecular weight of 261.74 g/mol. Its IUPAC name is 2-[(4-chloropyrimidin-5-yl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-chloropyrimidin-5-yl)methyl]-1,3-benzothiazole
PubChem CID105371357
Molecular FormulaC12H8ClN3S
Molecular Weight261.74 g/mol
Exact Mass261.01
IUPAC Name2-[(4-chloropyrimidin-5-yl)methyl]-1,3-benzothiazole
SMILESClc1ncncc1Cc1nc2ccccc2s1
InChIInChI=1S/C12H8ClN3S/c13-12-8(6-14-7-15-12)5-11-16-9-3-1-2-4-10(9)17-11/h1-4,6-7H,5H2
InChIKeyDOYALCLLFHHOBE-UHFFFAOYSA-N
XLogP3.33
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.74
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-ylmethyl)aniline
CID 62534023
2-(4-chlorobutyl)-1,3-benzothiazole
CID 28972434
5-(1,3-benzothiazol-2-ylmethyl)pyridin-2-amine
CID 79818659
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
N-[[2-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]cyclopropanamine
CID 79825698
2-ethyl-1,3-benzothiazole
CID 123878265
6-(1,3-benzothiazol-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 155811809
4-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-methylpyrimidine-5-carbaldehyde
CID 80725561
2-(thiophen-3-ylmethyl)-1,3-benzothiazole
CID 102192956
2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]phenol
CID 80740820
2-(4-iodobutyl)-1,3-benzothiazole
CID 148618103
1,3-benzothiazol-2-ylmethylsulfanylmethanethiol
CID 152704956

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloropyrimidin-5-yl)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-chloropyrimidin-5-yl)methyl]-1,3-benzothiazole (CID 105371357) is 2-[(4-chloropyrimidin-5-yl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-chloropyrimidin-5-yl)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-chloropyrimidin-5-yl)methyl]-1,3-benzothiazole is Clc1ncncc1Cc1nc2ccccc2s1.
What is the InChIKey of 2-[(4-chloropyrimidin-5-yl)methyl]-1,3-benzothiazole?
The InChIKey is DOYALCLLFHHOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3S/c13-12-8(6-14-7-15-12)5-11-16-9-3-1-2-4-10(9)17-11/h1-4,6-7H,5H2.
What are the key properties of 2-[(4-chloropyrimidin-5-yl)methyl]-1,3-benzothiazole?
2-[(4-chloropyrimidin-5-yl)methyl]-1,3-benzothiazole has a molecular weight of 261.74 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloropyrimidin-5-yl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 105371357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).