N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methoxybenzamide

C14H16ClN3O2S2 — CID 3449528

IUPACN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methoxybenzamide
SMILESCCC(C)Sc1nnc(NC(=O)c2cc(Cl)ccc2OC)s1
InChIInChI=1S/C14H16ClN3O2S2/c1-4-8(2)21-14-18-17-13(22-14)16-12(19)10-7-9(15)5-6-11(10)20-3/h5-8H,4H2,1-3H3,(H,16,17,19)
InChIKeyZKHIXYYZXBECBE-UHFFFAOYSA-N
MW357.89 g/mol
LogP4.34
Rot. Bonds6

About N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methoxybenzamide

N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methoxybenzamide (PubChem CID 3449528) has the molecular formula C14H16ClN3O2S2 and a molecular weight of 357.89 g/mol. Its IUPAC name is N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methoxybenzamide.

Molecular Properties

Compound NameN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methoxybenzamide
PubChem CID3449528
Molecular FormulaC14H16ClN3O2S2
Molecular Weight357.89 g/mol
Exact Mass357.04
IUPAC NameN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methoxybenzamide
SMILESCCC(C)Sc1nnc(NC(=O)c2cc(Cl)ccc2OC)s1
InChIInChI=1S/C14H16ClN3O2S2/c1-4-8(2)21-14-18-17-13(22-14)16-12(19)10-7-9(15)5-6-11(10)20-3/h5-8H,4H2,1-3H3,(H,16,17,19)
InChIKeyZKHIXYYZXBECBE-UHFFFAOYSA-N
XLogP4.34
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methoxybenzamide?
The IUPAC name of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methoxybenzamide (CID 3449528) is N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methoxybenzamide.
What is the SMILES notation for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methoxybenzamide?
The canonical SMILES for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methoxybenzamide is CCC(C)Sc1nnc(NC(=O)c2cc(Cl)ccc2OC)s1.
What is the InChIKey of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methoxybenzamide?
The InChIKey is ZKHIXYYZXBECBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S2/c1-4-8(2)21-14-18-17-13(22-14)16-12(19)10-7-9(15)5-6-11(10)20-3/h5-8H,4H2,1-3H3,(H,16,17,19).
What are the key properties of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methoxybenzamide?
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methoxybenzamide has a molecular weight of 357.89 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2-methoxybenzamide is sourced from PubChem (CID 3449528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).