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

C17H15ClN2OS2 — CID 46620393

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-chlorophenyl)methyl]propanamide
SMILESCC(Sc1nc2ccccc2s1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C17H15ClN2OS2/c1-11(16(21)19-10-12-6-2-3-7-13(12)18)22-17-20-14-8-4-5-9-15(14)23-17/h2-9,11H,10H2,1H3,(H,19,21)
InChIKeyUDLMPTQRRDSCEX-UHFFFAOYSA-N
MW362.91 g/mol
LogP4.75
Rot. Bonds5

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

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-chlorophenyl)methyl]propanamide (PubChem CID 46620393) has the molecular formula C17H15ClN2OS2 and a molecular weight of 362.91 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-chlorophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-chlorophenyl)methyl]propanamide
PubChem CID46620393
Molecular FormulaC17H15ClN2OS2
Molecular Weight362.91 g/mol
Exact Mass362.03
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-chlorophenyl)methyl]propanamide
SMILESCC(Sc1nc2ccccc2s1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C17H15ClN2OS2/c1-11(16(21)19-10-12-6-2-3-7-13(12)18)22-17-20-14-8-4-5-9-15(14)23-17/h2-9,11H,10H2,1H3,(H,19,21)
InChIKeyUDLMPTQRRDSCEX-UHFFFAOYSA-N
XLogP4.75
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.91
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,2-oxazol-3-ylmethyl)propanamide
CID 97248805
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-2-phenylpropyl]propanamide
CID 7756809
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 7865333
(2R)-N-[(2-chlorophenyl)methyl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8993494
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
(2R)-N-[(2-chlorophenyl)methyl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 26294215
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide
CID 7865177
1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea
CID 41328118
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one
CID 43412942
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 18091282
1-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea
CID 2211928
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide
CID 2621017

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-chlorophenyl)methyl]propanamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-chlorophenyl)methyl]propanamide (CID 46620393) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-chlorophenyl)methyl]propanamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-chlorophenyl)methyl]propanamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-chlorophenyl)methyl]propanamide is CC(Sc1nc2ccccc2s1)C(=O)NCc1ccccc1Cl.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-chlorophenyl)methyl]propanamide?
The InChIKey is UDLMPTQRRDSCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2OS2/c1-11(16(21)19-10-12-6-2-3-7-13(12)18)22-17-20-14-8-4-5-9-15(14)23-17/h2-9,11H,10H2,1H3,(H,19,21).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-chlorophenyl)methyl]propanamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-chlorophenyl)methyl]propanamide has a molecular weight of 362.91 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-chlorophenyl)methyl]propanamide is sourced from PubChem (CID 46620393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).