[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

C23H20ClN3O4S — CID 55426027

IUPAC[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCC(=O)N1c2ccccc2NC(=O)CC1C
InChIInChI=1S/C23H20ClN3O4S/c1-13-11-19(28)26-17-5-3-4-6-18(17)27(13)20(29)12-31-23(30)21-14(2)25-22(32-21)15-7-9-16(24)10-8-15/h3-10,13H,11-12H2,1-2H3,(H,26,28)
InChIKeyLJBCCCZZYLRCFL-UHFFFAOYSA-N
MW469.95 g/mol
LogP4.69
Rot. Bonds4

About [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55426027) has the molecular formula C23H20ClN3O4S and a molecular weight of 469.95 g/mol. Its IUPAC name is [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55426027
Molecular FormulaC23H20ClN3O4S
Molecular Weight469.95 g/mol
Exact Mass469.09
IUPAC Name[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCC(=O)N1c2ccccc2NC(=O)CC1C
InChIInChI=1S/C23H20ClN3O4S/c1-13-11-19(28)26-17-5-3-4-6-18(17)27(13)20(29)12-31-23(30)21-14(2)25-22(32-21)15-7-9-16(24)10-8-15/h3-10,13H,11-12H2,1-2H3,(H,26,28)
InChIKeyLJBCCCZZYLRCFL-UHFFFAOYSA-N
XLogP4.69
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7560825
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 46827338
[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624922
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] benzoate
CID 46805856
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 55357937
[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7560727
[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate
CID 97022688
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
CID 55536771
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate
CID 55357952
[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8970010
[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 55481642
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 47006787

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 55426027) is [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCC(=O)N1c2ccccc2NC(=O)CC1C.
What is the InChIKey of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is LJBCCCZZYLRCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4S/c1-13-11-19(28)26-17-5-3-4-6-18(17)27(13)20(29)12-31-23(30)21-14(2)25-22(32-21)15-7-9-16(24)10-8-15/h3-10,13H,11-12H2,1-2H3,(H,26,28).
What are the key properties of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 469.95 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55426027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).