4-(3-chloroprop-1-enyl)-1,3-benzothiazol-2-amine

C10H9ClN2S — CID 169477495

IUPAC4-(3-chloroprop-1-enyl)-1,3-benzothiazol-2-amine
SMILESNc1nc2c(C=CCCl)cccc2s1
InChIInChI=1S/C10H9ClN2S/c11-6-2-4-7-3-1-5-8-9(7)13-10(12)14-8/h1-5H,6H2,(H2,12,13)
InChIKeyUDIPNFRVCOUZGX-UHFFFAOYSA-N
MW224.72 g/mol
LogP3.13
Rot. Bonds2

About 4-(3-chloroprop-1-enyl)-1,3-benzothiazol-2-amine

4-(3-chloroprop-1-enyl)-1,3-benzothiazol-2-amine (PubChem CID 169477495) has the molecular formula C10H9ClN2S and a molecular weight of 224.72 g/mol. Its IUPAC name is 4-(3-chloroprop-1-enyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-(3-chloroprop-1-enyl)-1,3-benzothiazol-2-amine
PubChem CID169477495
Molecular FormulaC10H9ClN2S
Molecular Weight224.72 g/mol
Exact Mass224.02
IUPAC Name4-(3-chloroprop-1-enyl)-1,3-benzothiazol-2-amine
SMILESNc1nc2c(C=CCCl)cccc2s1
InChIInChI=1S/C10H9ClN2S/c11-6-2-4-7-3-1-5-8-9(7)13-10(12)14-8/h1-5H,6H2,(H2,12,13)
InChIKeyUDIPNFRVCOUZGX-UHFFFAOYSA-N
XLogP3.13
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.72
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroprop-1-enyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 4-(3-chloroprop-1-enyl)-1,3-benzothiazol-2-amine (CID 169477495) is 4-(3-chloroprop-1-enyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-(3-chloroprop-1-enyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-(3-chloroprop-1-enyl)-1,3-benzothiazol-2-amine is Nc1nc2c(C=CCCl)cccc2s1.
What is the InChIKey of 4-(3-chloroprop-1-enyl)-1,3-benzothiazol-2-amine?
The InChIKey is UDIPNFRVCOUZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2S/c11-6-2-4-7-3-1-5-8-9(7)13-10(12)14-8/h1-5H,6H2,(H2,12,13).
What are the key properties of 4-(3-chloroprop-1-enyl)-1,3-benzothiazol-2-amine?
4-(3-chloroprop-1-enyl)-1,3-benzothiazol-2-amine has a molecular weight of 224.72 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroprop-1-enyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 169477495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).