3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]propanamide

C18H17ClN2OS2 — CID 9081806

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]propanamide
SMILESO=C(CCSc1nc2ccccc2s1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2OS2/c19-14-7-5-13(6-8-14)9-11-20-17(22)10-12-23-18-21-15-3-1-2-4-16(15)24-18/h1-8H,9-12H2,(H,20,22)
InChIKeyXLEHMTCEIHNWSM-UHFFFAOYSA-N
MW376.93 g/mol
LogP4.79
Rot. Bonds7

About 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]propanamide

3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]propanamide (PubChem CID 9081806) has the molecular formula C18H17ClN2OS2 and a molecular weight of 376.93 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]propanamide
PubChem CID9081806
Molecular FormulaC18H17ClN2OS2
Molecular Weight376.93 g/mol
Exact Mass376.05
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]propanamide
SMILESO=C(CCSc1nc2ccccc2s1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2OS2/c19-14-7-5-13(6-8-14)9-11-20-17(22)10-12-23-18-21-15-3-1-2-4-16(15)24-18/h1-8H,9-12H2,(H,20,22)
InChIKeyXLEHMTCEIHNWSM-UHFFFAOYSA-N
XLogP4.79
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
3-(1,3-benzothiazol-2-ylsulfanyl)-N'-(3-chlorophenyl)propanehydrazide
CID 39995846
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide
CID 28589257
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4060181
2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-1,3-benzothiazole
CID 3360912
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1192736
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
CID 124537483
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide
CID 9113227
1-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-(3-phenylpropylcarbamoyl)urea
CID 52946516
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-(2-methylphenoxy)acetamide
CID 3117821
N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide
CID 46823942

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]propanamide (CID 9081806) is 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]propanamide is O=C(CCSc1nc2ccccc2s1)NCCc1ccc(Cl)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]propanamide?
The InChIKey is XLEHMTCEIHNWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2OS2/c19-14-7-5-13(6-8-14)9-11-20-17(22)10-12-23-18-21-15-3-1-2-4-16(15)24-18/h1-8H,9-12H2,(H,20,22).
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]propanamide?
3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]propanamide has a molecular weight of 376.93 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]propanamide is sourced from PubChem (CID 9081806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).