N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide

C25H21N3O2S2 — CID 43953641

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESCc1ccc2nc(NC(=O)CN3C(=O)CC(c4ccccc4)Sc4ccccc43)sc2c1
InChIInChI=1S/C25H21N3O2S2/c1-16-11-12-18-22(13-16)32-25(26-18)27-23(29)15-28-19-9-5-6-10-20(19)31-21(14-24(28)30)17-7-3-2-4-8-17/h2-13,21H,14-15H2,1H3,(H,26,27,29)
InChIKeyOQDGRZHNMQHEBF-UHFFFAOYSA-N
MW459.60 g/mol
LogP5.81
Rot. Bonds4

About N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide

N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (PubChem CID 43953641) has the molecular formula C25H21N3O2S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
PubChem CID43953641
Molecular FormulaC25H21N3O2S2
Molecular Weight459.60 g/mol
Exact Mass459.11
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESCc1ccc2nc(NC(=O)CN3C(=O)CC(c4ccccc4)Sc4ccccc43)sc2c1
InChIInChI=1S/C25H21N3O2S2/c1-16-11-12-18-22(13-16)32-25(26-18)27-23(29)15-28-19-9-5-6-10-20(19)31-21(14-24(28)30)17-7-3-2-4-8-17/h2-13,21H,14-15H2,1H3,(H,26,27,29)
InChIKeyOQDGRZHNMQHEBF-UHFFFAOYSA-N
XLogP5.81
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (CID 43953641) is N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is Cc1ccc2nc(NC(=O)CN3C(=O)CC(c4ccccc4)Sc4ccccc43)sc2c1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The InChIKey is OQDGRZHNMQHEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S2/c1-16-11-12-18-22(13-16)32-25(26-18)27-23(29)15-28-19-9-5-6-10-20(19)31-21(14-24(28)30)17-7-3-2-4-8-17/h2-13,21H,14-15H2,1H3,(H,26,27,29).
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide has a molecular weight of 459.60 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 43953641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).