N-(4-chloro-1,3-benzothiazol-7-yl)-3-(4-methoxyphenyl)sulfanylpropanamide

C17H15ClN2O2S2 — CID 8702305

IUPACN-(4-chloro-1,3-benzothiazol-7-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(SCCC(=O)Nc2ccc(Cl)c3ncsc23)cc1
InChIInChI=1S/C17H15ClN2O2S2/c1-22-11-2-4-12(5-3-11)23-9-8-15(21)20-14-7-6-13(18)16-17(14)24-10-19-16/h2-7,10H,8-9H2,1H3,(H,20,21)
InChIKeyVGQHGNXFKQPUGO-UHFFFAOYSA-N
MW378.91 g/mol
LogP5.08
Rot. Bonds6

About N-(4-chloro-1,3-benzothiazol-7-yl)-3-(4-methoxyphenyl)sulfanylpropanamide

N-(4-chloro-1,3-benzothiazol-7-yl)-3-(4-methoxyphenyl)sulfanylpropanamide (PubChem CID 8702305) has the molecular formula C17H15ClN2O2S2 and a molecular weight of 378.91 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-7-yl)-3-(4-methoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-7-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
PubChem CID8702305
Molecular FormulaC17H15ClN2O2S2
Molecular Weight378.91 g/mol
Exact Mass378.03
IUPAC NameN-(4-chloro-1,3-benzothiazol-7-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(SCCC(=O)Nc2ccc(Cl)c3ncsc23)cc1
InChIInChI=1S/C17H15ClN2O2S2/c1-22-11-2-4-12(5-3-11)23-9-8-15(21)20-14-7-6-13(18)16-17(14)24-10-19-16/h2-7,10H,8-9H2,1H3,(H,20,21)
InChIKeyVGQHGNXFKQPUGO-UHFFFAOYSA-N
XLogP5.08
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.91
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-7-yl)-3-(4-methoxyphenyl)sulfanylpropanamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-7-yl)-3-(4-methoxyphenyl)sulfanylpropanamide (CID 8702305) is N-(4-chloro-1,3-benzothiazol-7-yl)-3-(4-methoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-7-yl)-3-(4-methoxyphenyl)sulfanylpropanamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-7-yl)-3-(4-methoxyphenyl)sulfanylpropanamide is COc1ccc(SCCC(=O)Nc2ccc(Cl)c3ncsc23)cc1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-7-yl)-3-(4-methoxyphenyl)sulfanylpropanamide?
The InChIKey is VGQHGNXFKQPUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S2/c1-22-11-2-4-12(5-3-11)23-9-8-15(21)20-14-7-6-13(18)16-17(14)24-10-19-16/h2-7,10H,8-9H2,1H3,(H,20,21).
What are the key properties of N-(4-chloro-1,3-benzothiazol-7-yl)-3-(4-methoxyphenyl)sulfanylpropanamide?
N-(4-chloro-1,3-benzothiazol-7-yl)-3-(4-methoxyphenyl)sulfanylpropanamide has a molecular weight of 378.91 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-7-yl)-3-(4-methoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 8702305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).