2-(8-methyl-2-oxochromen-4-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide

C19H13N3O5S — CID 54584605

IUPAC2-(8-methyl-2-oxochromen-4-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
SMILESCc1cccc2c(CC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)cc(=O)oc12
InChIInChI=1S/C19H13N3O5S/c1-10-3-2-4-13-11(8-17(24)27-18(10)13)7-16(23)21-19-20-14-6-5-12(22(25)26)9-15(14)28-19/h2-6,8-9H,7H2,1H3,(H,20,21,23)
InChIKeyLJZDFPCDMUKWOX-UHFFFAOYSA-N
MW395.40 g/mol
LogP3.80
Rot. Bonds4

About 2-(8-methyl-2-oxochromen-4-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide

2-(8-methyl-2-oxochromen-4-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 54584605) has the molecular formula C19H13N3O5S and a molecular weight of 395.40 g/mol. Its IUPAC name is 2-(8-methyl-2-oxochromen-4-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(8-methyl-2-oxochromen-4-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
PubChem CID54584605
Molecular FormulaC19H13N3O5S
Molecular Weight395.40 g/mol
Exact Mass395.06
IUPAC Name2-(8-methyl-2-oxochromen-4-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
SMILESCc1cccc2c(CC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)cc(=O)oc12
InChIInChI=1S/C19H13N3O5S/c1-10-3-2-4-13-11(8-17(24)27-18(10)13)7-16(23)21-19-20-14-6-5-12(22(25)26)9-15(14)28-19/h2-6,8-9H,7H2,1H3,(H,20,21,23)
InChIKeyLJZDFPCDMUKWOX-UHFFFAOYSA-N
XLogP3.80
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
7-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878878
2-naphthalen-1-yl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
CID 16850510
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 17066546
[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 23825717
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
2-(4-methyl-2-oxochromen-7-yl)oxy-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 19191782
N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide
CID 121086709
5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 107908064
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
5-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 19629690
1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea
CID 24970910

Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-2-oxochromen-4-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(8-methyl-2-oxochromen-4-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide (CID 54584605) is 2-(8-methyl-2-oxochromen-4-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(8-methyl-2-oxochromen-4-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(8-methyl-2-oxochromen-4-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide is Cc1cccc2c(CC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)cc(=O)oc12.
What is the InChIKey of 2-(8-methyl-2-oxochromen-4-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is LJZDFPCDMUKWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O5S/c1-10-3-2-4-13-11(8-17(24)27-18(10)13)7-16(23)21-19-20-14-6-5-12(22(25)26)9-15(14)28-19/h2-6,8-9H,7H2,1H3,(H,20,21,23).
What are the key properties of 2-(8-methyl-2-oxochromen-4-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?
2-(8-methyl-2-oxochromen-4-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 395.40 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-2-oxochromen-4-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 54584605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).