2-[(4-methoxybenzoyl)amino]-7-oxo-N-(2-thiophen-2-ylethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

C22H21N3O4S2 — CID 45199691

IUPAC2-[(4-methoxybenzoyl)amino]-7-oxo-N-(2-thiophen-2-ylethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESCOc1ccc(C(=O)Nc2nc3c(s2)C(=O)CC(C(=O)NCCc2cccs2)C3)cc1
InChIInChI=1S/C22H21N3O4S2/c1-29-15-6-4-13(5-7-15)21(28)25-22-24-17-11-14(12-18(26)19(17)31-22)20(27)23-9-8-16-3-2-10-30-16/h2-7,10,14H,8-9,11-12H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyKQORFNAPIBSSGZ-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.57
Rot. Bonds7

About 2-[(4-methoxybenzoyl)amino]-7-oxo-N-(2-thiophen-2-ylethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

2-[(4-methoxybenzoyl)amino]-7-oxo-N-(2-thiophen-2-ylethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (PubChem CID 45199691) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[(4-methoxybenzoyl)amino]-7-oxo-N-(2-thiophen-2-ylethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxybenzoyl)amino]-7-oxo-N-(2-thiophen-2-ylethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
PubChem CID45199691
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC Name2-[(4-methoxybenzoyl)amino]-7-oxo-N-(2-thiophen-2-ylethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESCOc1ccc(C(=O)Nc2nc3c(s2)C(=O)CC(C(=O)NCCc2cccs2)C3)cc1
InChIInChI=1S/C22H21N3O4S2/c1-29-15-6-4-13(5-7-15)21(28)25-22-24-17-11-14(12-18(26)19(17)31-22)20(27)23-9-8-16-3-2-10-30-16/h2-7,10,14H,8-9,11-12H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyKQORFNAPIBSSGZ-UHFFFAOYSA-N
XLogP3.57
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125170560
(5S)-2-(furan-3-carbonylamino)-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 42434641
2-[(3-methoxybenzoyl)amino]-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45192405
4-oxo-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1H-naphthalene-2-carboxamide
CID 110677737
(5S)-2-[(3-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 125167765
(4S)-2-[(4-methoxybenzoyl)amino]-N-(2-phenylethyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 41007228
(5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125168231
3-(4-methoxyphenyl)-N-(3-thiophen-2-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 171133442
4-methoxy-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 43814601
1-(4-methoxy-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)azetidine-3-carboxamide
CID 121128067
(5R)-2-[(3-methylbenzoyl)amino]-7-oxo-N-[[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 98771673
N-[2-(4-methoxyphenyl)ethyl]-4-oxo-2,3-dihydro-1H-naphthalene-2-carboxamide
CID 110677744

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxybenzoyl)amino]-7-oxo-N-(2-thiophen-2-ylethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The IUPAC name of 2-[(4-methoxybenzoyl)amino]-7-oxo-N-(2-thiophen-2-ylethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (CID 45199691) is 2-[(4-methoxybenzoyl)amino]-7-oxo-N-(2-thiophen-2-ylethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for 2-[(4-methoxybenzoyl)amino]-7-oxo-N-(2-thiophen-2-ylethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for 2-[(4-methoxybenzoyl)amino]-7-oxo-N-(2-thiophen-2-ylethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is COc1ccc(C(=O)Nc2nc3c(s2)C(=O)CC(C(=O)NCCc2cccs2)C3)cc1.
What is the InChIKey of 2-[(4-methoxybenzoyl)amino]-7-oxo-N-(2-thiophen-2-ylethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The InChIKey is KQORFNAPIBSSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-29-15-6-4-13(5-7-15)21(28)25-22-24-17-11-14(12-18(26)19(17)31-22)20(27)23-9-8-16-3-2-10-30-16/h2-7,10,14H,8-9,11-12H2,1H3,(H,23,27)(H,24,25,28).
What are the key properties of 2-[(4-methoxybenzoyl)amino]-7-oxo-N-(2-thiophen-2-ylethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
2-[(4-methoxybenzoyl)amino]-7-oxo-N-(2-thiophen-2-ylethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxybenzoyl)amino]-7-oxo-N-(2-thiophen-2-ylethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 45199691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).