N-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide

C18H13N5O4S — CID 118713610

IUPACN-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide
SMILESO=C(Cn1cnc2ccccc2c1=O)NCc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C18H13N5O4S/c24-16(9-22-10-20-13-4-2-1-3-12(13)18(22)25)19-8-17-21-14-6-5-11(23(26)27)7-15(14)28-17/h1-7,10H,8-9H2,(H,19,24)
InChIKeyMKTPNAMLMBTDHQ-UHFFFAOYSA-N
MW395.40 g/mol
LogP2.23
Rot. Bonds5

About N-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide

N-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide (PubChem CID 118713610) has the molecular formula C18H13N5O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is N-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide
PubChem CID118713610
Molecular FormulaC18H13N5O4S
Molecular Weight395.40 g/mol
Exact Mass395.07
IUPAC NameN-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide
SMILESO=C(Cn1cnc2ccccc2c1=O)NCc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C18H13N5O4S/c24-16(9-22-10-20-13-4-2-1-3-12(13)18(22)25)19-8-17-21-14-6-5-11(23(26)27)7-15(14)28-17/h1-7,10H,8-9H2,(H,19,24)
InChIKeyMKTPNAMLMBTDHQ-UHFFFAOYSA-N
XLogP2.23
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

N-(furan-2-ylmethyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7227332
N-[(4-chlorophenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2084381
N-(3,3-diphenylpropyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2540751
N-butyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 9464587
N-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl)acetamide
CID 118987606
N-[(3-methoxyphenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602329
N-(2-fluorophenyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 4826132
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 2701434
N-[(3-methylthiophen-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 32957981
N-(2-methyl-1-phenylpropyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 51286317
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 2524126
N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 3933084

Frequently Asked Questions

What is the IUPAC name of N-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide (CID 118713610) is N-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide is O=C(Cn1cnc2ccccc2c1=O)NCc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of N-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide?
The InChIKey is MKTPNAMLMBTDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O4S/c24-16(9-22-10-20-13-4-2-1-3-12(13)18(22)25)19-8-17-21-14-6-5-11(23(26)27)7-15(14)28-17/h1-7,10H,8-9H2,(H,19,24).
What are the key properties of N-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide?
N-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide has a molecular weight of 395.40 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-nitro-1,3-benzothiazol-2-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 118713610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).