N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide

C22H22N2O3S2 — CID 41085959

IUPACN-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
SMILESC#CCn1/c(=N/C(=O)CCCSc2ccccc2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C22H22N2O3S2/c1-4-12-24-17-14-18(26-2)19(27-3)15-20(17)29-22(24)23-21(25)11-8-13-28-16-9-6-5-7-10-16/h1,5-7,9-10,14-15H,8,11-13H2,2-3H3/b23-22-
InChIKeyWNLMSZRAPRASPW-FCQUAONHSA-N
MW426.56 g/mol
LogP4.35
Rot. Bonds8

About N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide

N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide (PubChem CID 41085959) has the molecular formula C22H22N2O3S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
PubChem CID41085959
Molecular FormulaC22H22N2O3S2
Molecular Weight426.56 g/mol
Exact Mass426.11
IUPAC NameN-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
SMILESC#CCn1/c(=N/C(=O)CCCSc2ccccc2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C22H22N2O3S2/c1-4-12-24-17-14-18(26-2)19(27-3)15-20(17)29-22(24)23-21(25)11-8-13-28-16-9-6-5-7-10-16/h1,5-7,9-10,14-15H,8,11-13H2,2-3H3/b23-22-
InChIKeyWNLMSZRAPRASPW-FCQUAONHSA-N
XLogP4.35
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
CID 40694778
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbutanamide
CID 43945472
methyl 2-[(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 43945502
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide
CID 41362748
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 7244578
3-(4-methoxyphenyl)sulfanyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41325624
2-(2,4-dimethoxyphenyl)-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16912733
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide
CID 40518958
methyl 3-(2-methoxy-2-oxoethyl)-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazole-6-carboxylate
CID 25406075
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide
CID 25406021
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
CID 40886250
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-phenyl-1,2-oxazole-3-carboxamide
CID 43945980

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide?
The IUPAC name of N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide (CID 41085959) is N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide?
The canonical SMILES for N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide is C#CCn1/c(=N/C(=O)CCCSc2ccccc2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide?
The InChIKey is WNLMSZRAPRASPW-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N2O3S2/c1-4-12-24-17-14-18(26-2)19(27-3)15-20(17)29-22(24)23-21(25)11-8-13-28-16-9-6-5-7-10-16/h1,5-7,9-10,14-15H,8,11-13H2,2-3H3/b23-22-.
What are the key properties of N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide?
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide has a molecular weight of 426.56 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide is sourced from PubChem (CID 41085959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).