2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide

C18H17N3O5S — CID 16912752

IUPAC2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide
SMILESCOc1ccc(CC(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2C)cc1OC
InChIInChI=1S/C18H17N3O5S/c1-20-13-6-5-12(21(23)24)10-16(13)27-18(20)19-17(22)9-11-4-7-14(25-2)15(8-11)26-3/h4-8,10H,9H2,1-3H3/b19-18-
InChIKeyREAQOULEFHBRFB-HNENSFHCSA-N
MW387.42 g/mol
LogP2.84
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide

2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 16912752) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID16912752
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide
SMILESCOc1ccc(CC(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2C)cc1OC
InChIInChI=1S/C18H17N3O5S/c1-20-13-6-5-12(21(23)24)10-16(13)27-18(20)19-17(22)9-11-4-7-14(25-2)15(8-11)26-3/h4-8,10H,9H2,1-3H3/b19-18-
InChIKeyREAQOULEFHBRFB-HNENSFHCSA-N
XLogP2.84
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 2-[2-[2-(3,4-dimethoxyphenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16912839
2-(4-fluorophenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 42524726
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide
CID 42525188
methyl 2-[2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16848345
2-(4-methoxy-3-methylphenyl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16848042
N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylacetamide
CID 40509023
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide
CID 43937668
3-benzylsulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)propanamide
CID 42523810
2-(3,4-dimethoxyphenyl)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 16912805
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenyl)acetamide
CID 16912533
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
CID 40694815
2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944856

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide (CID 16912752) is 2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide is COc1ccc(CC(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is REAQOULEFHBRFB-HNENSFHCSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-20-13-6-5-12(21(23)24)10-16(13)27-18(20)19-17(22)9-11-4-7-14(25-2)15(8-11)26-3/h4-8,10H,9H2,1-3H3/b19-18-.
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide?
2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 387.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 16912752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).