5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-3-carbohydrazide

C13H11N3O2S2 — CID 63581701

IUPAC5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-3-carbohydrazide
SMILESNNC(=O)c1coc(CSc2nc3ccccc3s2)c1
InChIInChI=1S/C13H11N3O2S2/c14-16-12(17)8-5-9(18-6-8)7-19-13-15-10-3-1-2-4-11(10)20-13/h1-6H,7,14H2,(H,16,17)
InChIKeyMCSMTKAIHAKCSP-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.79
Rot. Bonds4

About 5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-3-carbohydrazide

5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-3-carbohydrazide (PubChem CID 63581701) has the molecular formula C13H11N3O2S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-3-carbohydrazide.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-3-carbohydrazide
PubChem CID63581701
Molecular FormulaC13H11N3O2S2
Molecular Weight305.38 g/mol
Exact Mass305.03
IUPAC Name5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-3-carbohydrazide
SMILESNNC(=O)c1coc(CSc2nc3ccccc3s2)c1
InChIInChI=1S/C13H11N3O2S2/c14-16-12(17)8-5-9(18-6-8)7-19-13-15-10-3-1-2-4-11(10)20-13/h1-6H,7,14H2,(H,16,17)
InChIKeyMCSMTKAIHAKCSP-UHFFFAOYSA-N
XLogP2.79
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-3-carbohydrazide
CID 63581699
5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-3-carbohydrazide
CID 63736656
1,3-benzothiazol-2-ylsulfanylmethylurea
CID 67593162
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(E)-furan-2-ylmethylideneamino]benzamide
CID 6902283
1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide
CID 63582067
N-[3-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide
CID 46510563
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline
CID 62101103
2-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3-benzothiazole
CID 826563
5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]furan-3-carbohydrazide
CID 55212906
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530095
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,4-dimethylphenyl)benzamide
CID 4020876

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-3-carbohydrazide?
The IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-3-carbohydrazide (CID 63581701) is 5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-3-carbohydrazide.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-3-carbohydrazide?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-3-carbohydrazide is NNC(=O)c1coc(CSc2nc3ccccc3s2)c1.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-3-carbohydrazide?
The InChIKey is MCSMTKAIHAKCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S2/c14-16-12(17)8-5-9(18-6-8)7-19-13-15-10-3-1-2-4-11(10)20-13/h1-6H,7,14H2,(H,16,17).
What are the key properties of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-3-carbohydrazide?
5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-3-carbohydrazide has a molecular weight of 305.38 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-3-carbohydrazide is sourced from PubChem (CID 63581701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).