N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide

C18H15N3OS2 — CID 55922726

IUPACN-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
SMILESCc1nc2ccc(NC(=O)c3cccn3Cc3cccs3)cc2s1
InChIInChI=1S/C18H15N3OS2/c1-12-19-15-7-6-13(10-17(15)24-12)20-18(22)16-5-2-8-21(16)11-14-4-3-9-23-14/h2-10H,11H2,1H3,(H,20,22)
InChIKeyZSZCCBJSLLYBSV-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.77
Rot. Bonds4

About N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide

N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide (PubChem CID 55922726) has the molecular formula C18H15N3OS2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
PubChem CID55922726
Molecular FormulaC18H15N3OS2
Molecular Weight353.47 g/mol
Exact Mass353.07
IUPAC NameN-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
SMILESCc1nc2ccc(NC(=O)c3cccn3Cc3cccs3)cc2s1
InChIInChI=1S/C18H15N3OS2/c1-12-19-15-7-6-13(10-17(15)24-12)20-18(22)16-5-2-8-21(16)11-14-4-3-9-23-14/h2-10H,11H2,1H3,(H,20,22)
InChIKeyZSZCCBJSLLYBSV-UHFFFAOYSA-N
XLogP4.77
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide (CID 55922726) is N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide is Cc1nc2ccc(NC(=O)c3cccn3Cc3cccs3)cc2s1.
What is the InChIKey of N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is ZSZCCBJSLLYBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS2/c1-12-19-15-7-6-13(10-17(15)24-12)20-18(22)16-5-2-8-21(16)11-14-4-3-9-23-14/h2-10H,11H2,1H3,(H,20,22).
What are the key properties of N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide?
N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 55922726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).