4-hydroxy-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-2-thione

C14H21N3OS3 — CID 11067894

IUPAC4-hydroxy-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-2-thione
SMILESCCCCCCCCCc1nnc(-n2c(O)csc2=S)s1
InChIInChI=1S/C14H21N3OS3/c1-2-3-4-5-6-7-8-9-11-15-16-13(21-11)17-12(18)10-20-14(17)19/h10,18H,2-9H2,1H3
InChIKeySXWJSHDZFISXBF-UHFFFAOYSA-N
MW343.54 g/mol
LogP5.12
Rot. Bonds9

About 4-hydroxy-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-2-thione

4-hydroxy-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-2-thione (PubChem CID 11067894) has the molecular formula C14H21N3OS3 and a molecular weight of 343.54 g/mol. Its IUPAC name is 4-hydroxy-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-2-thione
PubChem CID11067894
Molecular FormulaC14H21N3OS3
Molecular Weight343.54 g/mol
Exact Mass343.08
IUPAC Name4-hydroxy-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-2-thione
SMILESCCCCCCCCCc1nnc(-n2c(O)csc2=S)s1
InChIInChI=1S/C14H21N3OS3/c1-2-3-4-5-6-7-8-9-11-15-16-13(21-11)17-12(18)10-20-14(17)19/h10,18H,2-9H2,1H3
InChIKeySXWJSHDZFISXBF-UHFFFAOYSA-N
XLogP5.12
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.54
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(5-decyl-1,3,4-thiadiazol-2-yl)-5-hexyl-1,2,4-triazole-3-thiolate;tribenzylstannanylium
CID 15970553
2-heptyl-5-methyl-1,3,4-thiadiazole
CID 139417384
2-bromo-5-nonyl-1,3,4-thiadiazole
CID 65426621
1-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)octan-1-one
CID 57280249
5-nonyl-1,3,4-thiadiazol-2-amine
CID 3866264
N-(5-pentadecyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5080643
2-dodecyl-5-(trisulfanyl)-1,3,4-thiadiazole
CID 88603492
4-ethyl-2-hexyl-1,3-thiazole
CID 55271529
N-[2-(5-hexyl-1,3,4-thiadiazol-2-yl)ethyl]propan-2-amine
CID 114754233
5-bromo-2-undecyl-1,3-thiazole
CID 147585581
2-octyl-4-propyl-1,3-thiazole
CID 86124626
3-chloro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 134700188

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-2-thione?
The IUPAC name of 4-hydroxy-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-2-thione (CID 11067894) is 4-hydroxy-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-2-thione.
What is the SMILES notation for 4-hydroxy-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-2-thione?
The canonical SMILES for 4-hydroxy-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-2-thione is CCCCCCCCCc1nnc(-n2c(O)csc2=S)s1.
What is the InChIKey of 4-hydroxy-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-2-thione?
The InChIKey is SXWJSHDZFISXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS3/c1-2-3-4-5-6-7-8-9-11-15-16-13(21-11)17-12(18)10-20-14(17)19/h10,18H,2-9H2,1H3.
What are the key properties of 4-hydroxy-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-2-thione?
4-hydroxy-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-2-thione has a molecular weight of 343.54 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-2-thione is sourced from PubChem (CID 11067894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).