N-[2-(3-methoxyanilino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

C21H18N4O3S — CID 42535341

IUPACN-[2-(3-methoxyanilino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESCOc1cccc(NC(=O)CNC(=O)c2ccc3nc(-n4cccc4)sc3c2)c1
InChIInChI=1S/C21H18N4O3S/c1-28-16-6-4-5-15(12-16)23-19(26)13-22-20(27)14-7-8-17-18(11-14)29-21(24-17)25-9-2-3-10-25/h2-12H,13H2,1H3,(H,22,27)(H,23,26)
InChIKeyOJQFFFDZUBYGSY-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.46
Rot. Bonds6

About N-[2-(3-methoxyanilino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

N-[2-(3-methoxyanilino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 42535341) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-[2-(3-methoxyanilino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methoxyanilino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
PubChem CID42535341
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC NameN-[2-(3-methoxyanilino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESCOc1cccc(NC(=O)CNC(=O)c2ccc3nc(-n4cccc4)sc3c2)c1
InChIInChI=1S/C21H18N4O3S/c1-28-16-6-4-5-15(12-16)23-19(26)13-22-20(27)14-7-8-17-18(11-14)29-21(24-17)25-9-2-3-10-25/h2-12H,13H2,1H3,(H,22,27)(H,23,26)
InChIKeyOJQFFFDZUBYGSY-UHFFFAOYSA-N
XLogP3.46
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methoxy-N-[2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]benzamide
CID 17482439
N-[2-(3-hydroxypropylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 42570835
N-[2-(3-methoxyanilino)-2-oxoethyl]-3-methylbenzamide
CID 4679398
N-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dimethylbenzamide
CID 27167538
N-(3-methoxyphenyl)-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide
CID 46261522
N-[2-(3-methoxyanilino)-2-oxoethyl]-4-phenylbenzamide
CID 36915136
methyl 4-[[2-[(3-methoxybenzoyl)amino]acetyl]amino]benzoate
CID 26583191
4-methoxy-N-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264159
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 39032938
N-[(2S)-1-[2-(2-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 39335843
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 42580528
N-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-4-methylbenzamide
CID 17479319

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyanilino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-(3-methoxyanilino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (CID 42535341) is N-[2-(3-methoxyanilino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-(3-methoxyanilino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-(3-methoxyanilino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is COc1cccc(NC(=O)CNC(=O)c2ccc3nc(-n4cccc4)sc3c2)c1.
What is the InChIKey of N-[2-(3-methoxyanilino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The InChIKey is OJQFFFDZUBYGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-28-16-6-4-5-15(12-16)23-19(26)13-22-20(27)14-7-8-17-18(11-14)29-21(24-17)25-9-2-3-10-25/h2-12H,13H2,1H3,(H,22,27)(H,23,26).
What are the key properties of N-[2-(3-methoxyanilino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
N-[2-(3-methoxyanilino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 406.47 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyanilino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 42535341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).