2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]-1,3-benzothiazole

C15H11N3S2 — CID 17423714

IUPAC2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]-1,3-benzothiazole
SMILESc1c[nH]c(-c2csc(Cc3nc4ccccc4s3)n2)c1
InChIInChI=1S/C15H11N3S2/c1-2-6-13-11(4-1)17-15(20-13)8-14-18-12(9-19-14)10-5-3-7-16-10/h1-7,9,16H,8H2
InChIKeyRGYXFCVFRAMFES-UHFFFAOYSA-N
MW297.41 g/mol
LogP4.34
Rot. Bonds3

About 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]-1,3-benzothiazole

2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]-1,3-benzothiazole (PubChem CID 17423714) has the molecular formula C15H11N3S2 and a molecular weight of 297.41 g/mol. Its IUPAC name is 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]-1,3-benzothiazole
PubChem CID17423714
Molecular FormulaC15H11N3S2
Molecular Weight297.41 g/mol
Exact Mass297.04
IUPAC Name2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]-1,3-benzothiazole
SMILESc1c[nH]c(-c2csc(Cc3nc4ccccc4s3)n2)c1
InChIInChI=1S/C15H11N3S2/c1-2-6-13-11(4-1)17-15(20-13)8-14-18-12(9-19-14)10-5-3-7-16-10/h1-7,9,16H,8H2
InChIKeyRGYXFCVFRAMFES-UHFFFAOYSA-N
XLogP4.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]butan-1-ol
CID 116968651
2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]butanenitrile
CID 116969749
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
2-(thiophen-3-ylmethyl)-1,3-benzothiazole
CID 102192956
2-ethyl-1,3-benzothiazole
CID 123878265
6-(1,3-benzothiazol-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 155811809
2-(1,3-benzothiazol-2-ylmethyl)aniline
CID 62534023
5-(1,3-benzothiazol-2-ylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine
CID 79819322
1-[4-(1,3-benzothiazol-2-ylmethyl)thiophen-2-yl]-N-methylmethanamine
CID 79818826
1,3-benzothiazol-2-ylmethylsulfanylmethanethiol
CID 152704956
2-prop-2-ynyl-1,3-benzothiazole
CID 79818504
5-(1,3-benzothiazol-2-ylmethyl)pyridin-2-amine
CID 79818659

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]-1,3-benzothiazole (CID 17423714) is 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]-1,3-benzothiazole is c1c[nH]c(-c2csc(Cc3nc4ccccc4s3)n2)c1.
What is the InChIKey of 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]-1,3-benzothiazole?
The InChIKey is RGYXFCVFRAMFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3S2/c1-2-6-13-11(4-1)17-15(20-13)8-14-18-12(9-19-14)10-5-3-7-16-10/h1-7,9,16H,8H2.
What are the key properties of 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]-1,3-benzothiazole?
2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]-1,3-benzothiazole has a molecular weight of 297.41 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 17423714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).