N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)octadeca-9,12-dienamide

C25H36N2OS2 — CID 54181411

IUPACN-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)octadeca-9,12-dienamide
SMILESCCCCCC=CCC=CCCCCCCCC(=O)Nc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C25H36N2OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)26-21-18-19-22-23(20-21)30-25(29)27-22/h6-7,9-10,18-20H,2-5,8,11-17H2,1H3,(H,26,28)(H,27,29)
InChIKeyPCBMTRCDSWYSQB-UHFFFAOYSA-N
MW444.71 g/mol
LogP8.71
Rot. Bonds15

About N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)octadeca-9,12-dienamide

N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)octadeca-9,12-dienamide (PubChem CID 54181411) has the molecular formula C25H36N2OS2 and a molecular weight of 444.71 g/mol. Its IUPAC name is N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)octadeca-9,12-dienamide.

Molecular Properties

Compound NameN-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)octadeca-9,12-dienamide
PubChem CID54181411
Molecular FormulaC25H36N2OS2
Molecular Weight444.71 g/mol
Exact Mass444.23
IUPAC NameN-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)octadeca-9,12-dienamide
SMILESCCCCCC=CCC=CCCCCCCCC(=O)Nc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C25H36N2OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)26-21-18-19-22-23(20-21)30-25(29)27-22/h6-7,9-10,18-20H,2-5,8,11-17H2,1H3,(H,26,28)(H,27,29)
InChIKeyPCBMTRCDSWYSQB-UHFFFAOYSA-N
XLogP8.71
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.71
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)propanamide
CID 110442464
(5Z,8Z,11Z,14Z)-N-(1H-indazol-5-yl)icosa-5,8,11,14-tetraenamide
CID 25178128
(Z)-N-phenyloctadec-9-enamide
CID 5354590
N-phenyldocos-13-enamide
CID 54224492
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
(5Z,8Z,11Z,14Z)-N-[4-(trifluoromethyl)phenyl]icosa-5,8,11,14-tetraenamide
CID 130441271
N-(4-nitrophenyl)icosa-5,8,11,14-tetraenamide
CID 53394071
N-[(octadeca-9,12-dienoylamino)methyl]octadeca-9,12-dienamide
CID 54300441
N-(3,4-dimethylphenyl)dodecanamide
CID 4067786
2-methoxy-5-[[(Z)-octadec-9-enoyl]amino]benzenesulfonic acid
CID 141223658
[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl] 2-hydroxy-5-(octanoylamino)benzoate
CID 121307788
(Z)-N-[4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]phenyl]octadec-9-enamide
CID 87951677

Frequently Asked Questions

What is the IUPAC name of N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)octadeca-9,12-dienamide?
The IUPAC name of N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)octadeca-9,12-dienamide (CID 54181411) is N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)octadeca-9,12-dienamide.
What is the SMILES notation for N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)octadeca-9,12-dienamide?
The canonical SMILES for N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)octadeca-9,12-dienamide is CCCCCC=CCC=CCCCCCCCC(=O)Nc1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)octadeca-9,12-dienamide?
The InChIKey is PCBMTRCDSWYSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)26-21-18-19-22-23(20-21)30-25(29)27-22/h6-7,9-10,18-20H,2-5,8,11-17H2,1H3,(H,26,28)(H,27,29).
What are the key properties of N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)octadeca-9,12-dienamide?
N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)octadeca-9,12-dienamide has a molecular weight of 444.71 g/mol, XLogP of 8.71, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)octadeca-9,12-dienamide is sourced from PubChem (CID 54181411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).