4-chloro-1-prop-2-enyl-3-propyl-3H-2,1-benzothiazole

C13H16ClNS — CID 175778914

IUPAC4-chloro-1-prop-2-enyl-3-propyl-3H-2,1-benzothiazole
SMILESC=CCN1SC(CCC)c2c(Cl)cccc21
InChIInChI=1S/C13H16ClNS/c1-3-6-12-13-10(14)7-5-8-11(13)15(16-12)9-4-2/h4-5,7-8,12H,2-3,6,9H2,1H3
InChIKeyYGZZILZSNIYRLR-UHFFFAOYSA-N
MW253.80 g/mol
LogP4.84
Rot. Bonds4

About 4-chloro-1-prop-2-enyl-3-propyl-3H-2,1-benzothiazole

4-chloro-1-prop-2-enyl-3-propyl-3H-2,1-benzothiazole (PubChem CID 175778914) has the molecular formula C13H16ClNS and a molecular weight of 253.80 g/mol. Its IUPAC name is 4-chloro-1-prop-2-enyl-3-propyl-3H-2,1-benzothiazole.

Molecular Properties

Compound Name4-chloro-1-prop-2-enyl-3-propyl-3H-2,1-benzothiazole
PubChem CID175778914
Molecular FormulaC13H16ClNS
Molecular Weight253.80 g/mol
Exact Mass253.07
IUPAC Name4-chloro-1-prop-2-enyl-3-propyl-3H-2,1-benzothiazole
SMILESC=CCN1SC(CCC)c2c(Cl)cccc21
InChIInChI=1S/C13H16ClNS/c1-3-6-12-13-10(14)7-5-8-11(13)15(16-12)9-4-2/h4-5,7-8,12H,2-3,6,9H2,1H3
InChIKeyYGZZILZSNIYRLR-UHFFFAOYSA-N
XLogP4.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.80
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-prop-2-enyl-3-propyl-3H-2,1-benzothiazole?
The IUPAC name of 4-chloro-1-prop-2-enyl-3-propyl-3H-2,1-benzothiazole (CID 175778914) is 4-chloro-1-prop-2-enyl-3-propyl-3H-2,1-benzothiazole.
What is the SMILES notation for 4-chloro-1-prop-2-enyl-3-propyl-3H-2,1-benzothiazole?
The canonical SMILES for 4-chloro-1-prop-2-enyl-3-propyl-3H-2,1-benzothiazole is C=CCN1SC(CCC)c2c(Cl)cccc21.
What is the InChIKey of 4-chloro-1-prop-2-enyl-3-propyl-3H-2,1-benzothiazole?
The InChIKey is YGZZILZSNIYRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNS/c1-3-6-12-13-10(14)7-5-8-11(13)15(16-12)9-4-2/h4-5,7-8,12H,2-3,6,9H2,1H3.
What are the key properties of 4-chloro-1-prop-2-enyl-3-propyl-3H-2,1-benzothiazole?
4-chloro-1-prop-2-enyl-3-propyl-3H-2,1-benzothiazole has a molecular weight of 253.80 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-prop-2-enyl-3-propyl-3H-2,1-benzothiazole is sourced from PubChem (CID 175778914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).