4-acetyl-3,5-dimethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1H-pyrrole-2-carboxamide

C23H21N3O2S — CID 2089059

IUPAC4-acetyl-3,5-dimethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1C
InChIInChI=1S/C23H21N3O2S/c1-12-5-10-18-19(11-12)29-23(26-18)16-6-8-17(9-7-16)25-22(28)21-13(2)20(15(4)27)14(3)24-21/h5-11,24H,1-4H3,(H,25,28)
InChIKeyYOPVMNSDEPDZNR-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.67
Rot. Bonds4

About 4-acetyl-3,5-dimethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1H-pyrrole-2-carboxamide

4-acetyl-3,5-dimethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 2089059) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 4-acetyl-3,5-dimethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-3,5-dimethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1H-pyrrole-2-carboxamide
PubChem CID2089059
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name4-acetyl-3,5-dimethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1C
InChIInChI=1S/C23H21N3O2S/c1-12-5-10-18-19(11-12)29-23(26-18)16-6-8-17(9-7-16)25-22(28)21-13(2)20(15(4)27)14(3)24-21/h5-11,24H,1-4H3,(H,25,28)
InChIKeyYOPVMNSDEPDZNR-UHFFFAOYSA-N
XLogP5.67
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-acetyl-3,5-dimethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

2-(5-carbamimidamido-2-{[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}pentanoyl)-1,3-benzothiazole-6-carboxamide
CID 23646612
acs.jmedchem.1c00409_ST.51
CID 72708326
acs.jmedchem.1c00409_ST.214
CID 71739852
2-Methyl-benzothiazole-6-carboxylic acid (4-acetyl-phenyl)-amide
CID 1085966
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2791616
5-[(Z)-[5-(1,3-benzothiazol-2-yl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 118696329
4-[3-(1,3-Benzothiazol-2-yl)propanamido]benzamide
CID 2572657
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
CID 2938005
3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 24564549
1-[5-(1,3-benzothiazol-2-yl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 168276161
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9390276
3-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 17494109

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3,5-dimethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-3,5-dimethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1H-pyrrole-2-carboxamide (CID 2089059) is 4-acetyl-3,5-dimethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-3,5-dimethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-3,5-dimethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1C.
What is the InChIKey of 4-acetyl-3,5-dimethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is YOPVMNSDEPDZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-12-5-10-18-19(11-12)29-23(26-18)16-6-8-17(9-7-16)25-22(28)21-13(2)20(15(4)27)14(3)24-21/h5-11,24H,1-4H3,(H,25,28).
What are the key properties of 4-acetyl-3,5-dimethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1H-pyrrole-2-carboxamide?
4-acetyl-3,5-dimethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 403.51 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3,5-dimethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 2089059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).