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

C21H20N4O4S2 — CID 45192405

IUPAC2-[(3-methoxybenzoyl)amino]-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESCOc1cccc(C(=O)Nc2nc3c(s2)C(=O)CC(C(=O)N(C)Cc2nccs2)C3)c1
InChIInChI=1S/C21H20N4O4S2/c1-25(11-17-22-6-7-30-17)20(28)13-9-15-18(16(26)10-13)31-21(23-15)24-19(27)12-4-3-5-14(8-12)29-2/h3-8,13H,9-11H2,1-2H3,(H,23,24,27)
InChIKeyDGNJQVIYOFORJR-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.26
Rot. Bonds6

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

2-[(3-methoxybenzoyl)amino]-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (PubChem CID 45192405) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[(3-methoxybenzoyl)amino]-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(3-methoxybenzoyl)amino]-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
PubChem CID45192405
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC Name2-[(3-methoxybenzoyl)amino]-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESCOc1cccc(C(=O)Nc2nc3c(s2)C(=O)CC(C(=O)N(C)Cc2nccs2)C3)c1
InChIInChI=1S/C21H20N4O4S2/c1-25(11-17-22-6-7-30-17)20(28)13-9-15-18(16(26)10-13)31-21(23-15)24-19(27)12-4-3-5-14(8-12)29-2/h3-8,13H,9-11H2,1-2H3,(H,23,24,27)
InChIKeyDGNJQVIYOFORJR-UHFFFAOYSA-N
XLogP3.26
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-benzamido-N-methyl-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45177633
(5S)-2-(butanoylamino)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 125176641
(5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125170560
2-[(2,3-dimethylbenzoyl)amino]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45192418
(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
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-ethoxybenzamide
CID 3219049
N-[(5S)-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-3-fluorobenzamide
CID 125161937
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 5203850
(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
3-methoxy-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 18096314
3-methoxy-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
CID 4527013
(5S)-2-[(3-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 125167765

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxybenzoyl)amino]-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The IUPAC name of 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) is 2-[(3-methoxybenzoyl)amino]-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for 2-[(3-methoxybenzoyl)amino]-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for 2-[(3-methoxybenzoyl)amino]-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is COc1cccc(C(=O)Nc2nc3c(s2)C(=O)CC(C(=O)N(C)Cc2nccs2)C3)c1.
What is the InChIKey of 2-[(3-methoxybenzoyl)amino]-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The InChIKey is DGNJQVIYOFORJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c1-25(11-17-22-6-7-30-17)20(28)13-9-15-18(16(26)10-13)31-21(23-15)24-19(27)12-4-3-5-14(8-12)29-2/h3-8,13H,9-11H2,1-2H3,(H,23,24,27).
What are the key properties of 2-[(3-methoxybenzoyl)amino]-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
2-[(3-methoxybenzoyl)amino]-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxybenzoyl)amino]-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 45192405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).