2-(2,4-dichlorophenoxy)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

C18H11Cl2N3O4S — CID 4189118

IUPAC2-(2,4-dichlorophenoxy)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H11Cl2N3O4S/c1-2-7-22-14-5-4-12(23(25)26)9-16(14)28-18(22)21-17(24)10-27-15-6-3-11(19)8-13(15)20/h1,3-6,8-9H,7,10H2/b21-18-
InChIKeyRVFDVOHHFJGAIS-UZYVYHOESA-N
MW436.28 g/mol
LogP4.06
Rot. Bonds5

About 2-(2,4-dichlorophenoxy)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

2-(2,4-dichlorophenoxy)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 4189118) has the molecular formula C18H11Cl2N3O4S and a molecular weight of 436.28 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID4189118
Molecular FormulaC18H11Cl2N3O4S
Molecular Weight436.28 g/mol
Exact Mass434.98
IUPAC Name2-(2,4-dichlorophenoxy)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H11Cl2N3O4S/c1-2-7-22-14-5-4-12(23(25)26)9-16(14)28-18(22)21-17(24)10-27-15-6-3-11(19)8-13(15)20/h1,3-6,8-9H,7,10H2/b21-18-
InChIKeyRVFDVOHHFJGAIS-UZYVYHOESA-N
XLogP4.06
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.28
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenoxy)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 3378240
N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dichlorophenoxy)acetamide
CID 4615242
4-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4171602
2-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5180614
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 4584036
2-(2,4-dichlorophenoxy)-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 40885965
3,4-dimethoxy-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4192810
2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16852013
3-cyclopentyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43945141
2-(2,4-dichlorophenoxy)-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41124805
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide
CID 43945162
3-cyclohexyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43945142

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (CID 4189118) is 2-(2,4-dichlorophenoxy)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is C#CCn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is RVFDVOHHFJGAIS-UZYVYHOESA-N. The full InChI is InChI=1S/C18H11Cl2N3O4S/c1-2-7-22-14-5-4-12(23(25)26)9-16(14)28-18(22)21-17(24)10-27-15-6-3-11(19)8-13(15)20/h1,3-6,8-9H,7,10H2/b21-18-.
What are the key properties of 2-(2,4-dichlorophenoxy)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(2,4-dichlorophenoxy)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 436.28 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 4189118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).