N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide

C22H20Cl2N2O2S — CID 43946316

IUPACN-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(OCCCCC)cc2)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C22H20Cl2N2O2S/c1-3-5-6-14-28-16-9-7-15(8-10-16)21(27)25-22-26(13-4-2)20-18(29-22)12-11-17(23)19(20)24/h2,7-12H,3,5-6,13-14H2,1H3/b25-22-
InChIKeyPNRYYRNGUICZJV-LVWGJNHUSA-N
MW447.39 g/mol
LogP5.95
Rot. Bonds7

About N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide

N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide (PubChem CID 43946316) has the molecular formula C22H20Cl2N2O2S and a molecular weight of 447.39 g/mol. Its IUPAC name is N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide.

Molecular Properties

Compound NameN-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
PubChem CID43946316
Molecular FormulaC22H20Cl2N2O2S
Molecular Weight447.39 g/mol
Exact Mass446.06
IUPAC NameN-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(OCCCCC)cc2)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C22H20Cl2N2O2S/c1-3-5-6-14-28-16-9-7-15(8-10-16)21(27)25-22-26(13-4-2)20-18(29-22)12-11-17(23)19(20)24/h2,7-12H,3,5-6,13-14H2,1H3/b25-22-
InChIKeyPNRYYRNGUICZJV-LVWGJNHUSA-N
XLogP5.95
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 43946319
4-pentoxy-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4187958
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 4671047
4-benzyl-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946340
methyl 2-[5-chloro-4-methyl-2-(4-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43942142
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 43946377
2,5-dichloro-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946180
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 43946523
5-bromo-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 43946141
methyl 4-[(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 2151398
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
CID 43946513
4-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43939019

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide?
The IUPAC name of N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide (CID 43946316) is N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide.
What is the SMILES notation for N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide?
The canonical SMILES for N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide is C#CCn1/c(=N/C(=O)c2ccc(OCCCCC)cc2)sc2ccc(Cl)c(Cl)c21.
What is the InChIKey of N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide?
The InChIKey is PNRYYRNGUICZJV-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H20Cl2N2O2S/c1-3-5-6-14-28-16-9-7-15(8-10-16)21(27)25-22-26(13-4-2)20-18(29-22)12-11-17(23)19(20)24/h2,7-12H,3,5-6,13-14H2,1H3/b25-22-.
What are the key properties of N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide?
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide has a molecular weight of 447.39 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide is sourced from PubChem (CID 43946316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).