N-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxamide

C16H17N3O2S — CID 110691334

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxamide
SMILESCOc1ccc2nc(NC(=O)c3cc(C)n(C)c3C)sc2c1
InChIInChI=1S/C16H17N3O2S/c1-9-7-12(10(2)19(9)3)15(20)18-16-17-13-6-5-11(21-4)8-14(13)22-16/h5-8H,1-4H3,(H,17,18,20)
InChIKeyKKJFBWZDBTYAFY-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.51
Rot. Bonds3

About N-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxamide (PubChem CID 110691334) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxamide
PubChem CID110691334
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxamide
SMILESCOc1ccc2nc(NC(=O)c3cc(C)n(C)c3C)sc2c1
InChIInChI=1S/C16H17N3O2S/c1-9-7-12(10(2)19(9)3)15(20)18-16-17-13-6-5-11(21-4)8-14(13)22-16/h5-8H,1-4H3,(H,17,18,20)
InChIKeyKKJFBWZDBTYAFY-UHFFFAOYSA-N
XLogP3.51
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 43952222
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 1346004
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)benzamide
CID 3515602
5-bromo-2-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 1341416
N-(6-methoxy-1,3-benzothiazol-2-yl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 51052754
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 8883276
2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244835
4-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-5-carboxamide
CID 65355459
2-benzamido-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 35871469
5-acetyl-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 18126513
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 142948743

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxamide (CID 110691334) is N-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxamide is COc1ccc2nc(NC(=O)c3cc(C)n(C)c3C)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxamide?
The InChIKey is KKJFBWZDBTYAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-9-7-12(10(2)19(9)3)15(20)18-16-17-13-6-5-11(21-4)8-14(13)22-16/h5-8H,1-4H3,(H,17,18,20).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxamide has a molecular weight of 315.40 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,5-trimethylpyrrole-3-carboxamide is sourced from PubChem (CID 110691334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).