2-[(1S,4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-1,2,4,5-tetrahydro-2,3-benzodiazepin-3-yl]-1,3-thiazol-4-ol

C21H22N4O5S — CID 90903222

IUPAC2-[(1S,4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-1,2,4,5-tetrahydro-2,3-benzodiazepin-3-yl]-1,3-thiazol-4-ol
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1)NN(c1nc(O)cs1)[C@H](C)C2
InChIInChI=1S/C21H22N4O5S/c1-12-8-14-9-17(29-2)18(30-3)10-16(14)20(13-4-6-15(7-5-13)25(27)28)23-24(12)21-22-19(26)11-31-21/h4-7,9-12,20,23,26H,8H2,1-3H3/t12-,20+/m1/s1
InChIKeyRJGHMKALSXUTNQ-ODXCJYRJSA-N
MW442.50 g/mol
LogP3.82
Rot. Bonds5

About 2-[(1S,4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-1,2,4,5-tetrahydro-2,3-benzodiazepin-3-yl]-1,3-thiazol-4-ol

2-[(1S,4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-1,2,4,5-tetrahydro-2,3-benzodiazepin-3-yl]-1,3-thiazol-4-ol (PubChem CID 90903222) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-[(1S,4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-1,2,4,5-tetrahydro-2,3-benzodiazepin-3-yl]-1,3-thiazol-4-ol.

Molecular Properties

Compound Name2-[(1S,4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-1,2,4,5-tetrahydro-2,3-benzodiazepin-3-yl]-1,3-thiazol-4-ol
PubChem CID90903222
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name2-[(1S,4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-1,2,4,5-tetrahydro-2,3-benzodiazepin-3-yl]-1,3-thiazol-4-ol
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1)NN(c1nc(O)cs1)[C@H](C)C2
InChIInChI=1S/C21H22N4O5S/c1-12-8-14-9-17(29-2)18(30-3)10-16(14)20(13-4-6-15(7-5-13)25(27)28)23-24(12)21-22-19(26)11-31-21/h4-7,9-12,20,23,26H,8H2,1-3H3/t12-,20+/m1/s1
InChIKeyRJGHMKALSXUTNQ-ODXCJYRJSA-N
XLogP3.82
TPSA109.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-1,2,4,5-tetrahydro-2,3-benzodiazepin-3-yl]-1,3-thiazol-4-ol?
The IUPAC name of 2-[(1S,4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-1,2,4,5-tetrahydro-2,3-benzodiazepin-3-yl]-1,3-thiazol-4-ol (CID 90903222) is 2-[(1S,4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-1,2,4,5-tetrahydro-2,3-benzodiazepin-3-yl]-1,3-thiazol-4-ol.
What is the SMILES notation for 2-[(1S,4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-1,2,4,5-tetrahydro-2,3-benzodiazepin-3-yl]-1,3-thiazol-4-ol?
The canonical SMILES for 2-[(1S,4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-1,2,4,5-tetrahydro-2,3-benzodiazepin-3-yl]-1,3-thiazol-4-ol is COc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1)NN(c1nc(O)cs1)[C@H](C)C2.
What is the InChIKey of 2-[(1S,4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-1,2,4,5-tetrahydro-2,3-benzodiazepin-3-yl]-1,3-thiazol-4-ol?
The InChIKey is RJGHMKALSXUTNQ-ODXCJYRJSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-12-8-14-9-17(29-2)18(30-3)10-16(14)20(13-4-6-15(7-5-13)25(27)28)23-24(12)21-22-19(26)11-31-21/h4-7,9-12,20,23,26H,8H2,1-3H3/t12-,20+/m1/s1.
What are the key properties of 2-[(1S,4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-1,2,4,5-tetrahydro-2,3-benzodiazepin-3-yl]-1,3-thiazol-4-ol?
2-[(1S,4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-1,2,4,5-tetrahydro-2,3-benzodiazepin-3-yl]-1,3-thiazol-4-ol has a molecular weight of 442.50 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-1,2,4,5-tetrahydro-2,3-benzodiazepin-3-yl]-1,3-thiazol-4-ol is sourced from PubChem (CID 90903222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).