5-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-ethoxypropyl)-1,3,4-thiadiazol-2-amine

C14H16N4OS3 — CID 31259585

IUPAC5-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-ethoxypropyl)-1,3,4-thiadiazol-2-amine
SMILESCCOCCCNc1nnc(Sc2nc3ccccc3s2)s1
InChIInChI=1S/C14H16N4OS3/c1-2-19-9-5-8-15-12-17-18-14(21-12)22-13-16-10-6-3-4-7-11(10)20-13/h3-4,6-7H,2,5,8-9H2,1H3,(H,15,17)
InChIKeyOOYLIOSIAWTCAL-UHFFFAOYSA-N
MW352.51 g/mol
LogP4.14
Rot. Bonds8

About 5-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-ethoxypropyl)-1,3,4-thiadiazol-2-amine

5-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-ethoxypropyl)-1,3,4-thiadiazol-2-amine (PubChem CID 31259585) has the molecular formula C14H16N4OS3 and a molecular weight of 352.51 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-ethoxypropyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-ethoxypropyl)-1,3,4-thiadiazol-2-amine
PubChem CID31259585
Molecular FormulaC14H16N4OS3
Molecular Weight352.51 g/mol
Exact Mass352.05
IUPAC Name5-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-ethoxypropyl)-1,3,4-thiadiazol-2-amine
SMILESCCOCCCNc1nnc(Sc2nc3ccccc3s2)s1
InChIInChI=1S/C14H16N4OS3/c1-2-19-9-5-8-15-12-17-18-14(21-12)22-13-16-10-6-3-4-7-11(10)20-13/h3-4,6-7H,2,5,8-9H2,1H3,(H,15,17)
InChIKeyOOYLIOSIAWTCAL-UHFFFAOYSA-N
XLogP4.14
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 43036232
N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine
CID 60672423
N-(3-ethoxypropyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 43018193
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222033
N-(3-ethoxypropyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 17495846
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 80614644
6-ethoxy-N-(3-ethoxypropyl)-1,3-benzothiazol-2-amine
CID 79518936
N-(3-ethoxypropyl)-5-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 24623849
4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzenesulfonamide
CID 24623855
[1-(1,3-benzothiazol-2-yl)-5-ethoxypentan-2-yl]hydrazine
CID 105325091
4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-N-propylpyrimidin-2-amine
CID 80873963
1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-ethoxypropyl)-1-methylurea
CID 94515003

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-ethoxypropyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-ethoxypropyl)-1,3,4-thiadiazol-2-amine (CID 31259585) is 5-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-ethoxypropyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-ethoxypropyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-ethoxypropyl)-1,3,4-thiadiazol-2-amine is CCOCCCNc1nnc(Sc2nc3ccccc3s2)s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-ethoxypropyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is OOYLIOSIAWTCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS3/c1-2-19-9-5-8-15-12-17-18-14(21-12)22-13-16-10-6-3-4-7-11(10)20-13/h3-4,6-7H,2,5,8-9H2,1H3,(H,15,17).
What are the key properties of 5-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-ethoxypropyl)-1,3,4-thiadiazol-2-amine?
5-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-ethoxypropyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 352.51 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-ethoxypropyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 31259585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).