methyl 4-[[2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate

C24H23N3O5S — CID 16945610

IUPACmethyl 4-[[2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCCc3sc(NC(=O)c4ccc(OC)cc4)nc32)cc1
InChIInChI=1S/C24H23N3O5S/c1-31-17-12-8-14(9-13-17)21(28)27-24-26-20-18(4-3-5-19(20)33-24)22(29)25-16-10-6-15(7-11-16)23(30)32-2/h6-13,18H,3-5H2,1-2H3,(H,25,29)(H,26,27,28)
InChIKeyMROZPPMUVVHTFR-UHFFFAOYSA-N
MW465.53 g/mol
LogP4.25
Rot. Bonds6

About methyl 4-[[2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate

methyl 4-[[2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate (PubChem CID 16945610) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is methyl 4-[[2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate
PubChem CID16945610
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Namemethyl 4-[[2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCCc3sc(NC(=O)c4ccc(OC)cc4)nc32)cc1
InChIInChI=1S/C24H23N3O5S/c1-31-17-12-8-14(9-13-17)21(28)27-24-26-20-18(4-3-5-19(20)33-24)22(29)25-16-10-6-15(7-11-16)23(30)32-2/h6-13,18H,3-5H2,1-2H3,(H,25,29)(H,26,27,28)
InChIKeyMROZPPMUVVHTFR-UHFFFAOYSA-N
XLogP4.25
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(3,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945620
2-[(4-methoxybenzoyl)amino]-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947873
methyl 4-[[(4S)-2-[(4-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]benzoate
CID 40945545
ethyl 4-[[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate
CID 16945769
N-[4-(dimethylamino)phenyl]-2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947892
N-(2,5-dimethoxyphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945625
2-[(4-methoxybenzoyl)amino]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945568
N-(3-methoxyphenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945762
N-(3,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947906
N-(3,4-dichlorophenyl)-2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947900
N-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945756
N-benzyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945565

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate (CID 16945610) is methyl 4-[[2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CCCc3sc(NC(=O)c4ccc(OC)cc4)nc32)cc1.
What is the InChIKey of methyl 4-[[2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate?
The InChIKey is MROZPPMUVVHTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-31-17-12-8-14(9-13-17)21(28)27-24-26-20-18(4-3-5-19(20)33-24)22(29)25-16-10-6-15(7-11-16)23(30)32-2/h6-13,18H,3-5H2,1-2H3,(H,25,29)(H,26,27,28).
What are the key properties of methyl 4-[[2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate?
methyl 4-[[2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate has a molecular weight of 465.53 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 16945610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).