4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide

C15H15N3OS3 — CID 2102480

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide
SMILESCc1cnc(NC(=O)CCCSc2nc3ccccc3s2)s1
InChIInChI=1S/C15H15N3OS3/c1-10-9-16-14(21-10)18-13(19)7-4-8-20-15-17-11-5-2-3-6-12(11)22-15/h2-3,5-6,9H,4,7-8H2,1H3,(H,16,18,19)
InChIKeyMWWKKGIBVMXWBA-UHFFFAOYSA-N
MW349.51 g/mol
LogP4.57
Rot. Bonds6

About 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide

4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide (PubChem CID 2102480) has the molecular formula C15H15N3OS3 and a molecular weight of 349.51 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide
PubChem CID2102480
Molecular FormulaC15H15N3OS3
Molecular Weight349.51 g/mol
Exact Mass349.04
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide
SMILESCc1cnc(NC(=O)CCCSc2nc3ccccc3s2)s1
InChIInChI=1S/C15H15N3OS3/c1-10-9-16-14(21-10)18-13(19)7-4-8-20-15-17-11-5-2-3-6-12(11)22-15/h2-3,5-6,9H,4,7-8H2,1H3,(H,16,18,19)
InChIKeyMWWKKGIBVMXWBA-UHFFFAOYSA-N
XLogP4.57
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-(Acetoacetamido)benzothiazole
CID 20820
N-2-Benzothiazolyl-N'-butylurea
CID 99178
S-(2-(2-Benzothiazolylamino)-2-oxoethyl) ethanethioate
CID 112568
1,3-Benzothiazol-2-amine, 6-fluoro-N-[4-(2-pyridinyl)-2-thiazolyl]-
CID 7086352
N-(1,3-benzothiazol-2-yl)-7-sulfanylheptanamide
CID 11346934
N-[6-(Pyridin-3-Yl)-1,3-Benzothiazol-2-Yl]acetamide
CID 44481151
2-(2-((6-methylpyridin-2-yl)amino)thiazol-4-yl)-N-(5-methylthiazol-2-yl)acetamide
CID 49677967
1-(1,3-Benzothiazol-2-yl)-3-propylurea
CID 2130250
N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-1,3-thiazol-2-amine
CID 2311082
N-(1,3-benzothiazol-2-yl)-2-thiophenecarboxamide
CID 843289

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide (CID 2102480) is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide is Cc1cnc(NC(=O)CCCSc2nc3ccccc3s2)s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide?
The InChIKey is MWWKKGIBVMXWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS3/c1-10-9-16-14(21-10)18-13(19)7-4-8-20-15-17-11-5-2-3-6-12(11)22-15/h2-3,5-6,9H,4,7-8H2,1H3,(H,16,18,19).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide?
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 349.51 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 2102480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).