2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide

C23H17ClN2O3S2 — CID 3487570

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide
SMILESCOc1cc2c(cc1NC(=O)C(C)Sc1nc3cc(Cl)ccc3s1)oc1ccccc12
InChIInChI=1S/C23H17ClN2O3S2/c1-12(30-23-26-17-9-13(24)7-8-21(17)31-23)22(27)25-16-11-19-15(10-20(16)28-2)14-5-3-4-6-18(14)29-19/h3-12H,1-2H3,(H,25,27)
InChIKeyADIUICHJLICTHV-UHFFFAOYSA-N
MW468.99 g/mol
LogP6.98
Rot. Bonds5

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide (PubChem CID 3487570) has the molecular formula C23H17ClN2O3S2 and a molecular weight of 468.99 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide
PubChem CID3487570
Molecular FormulaC23H17ClN2O3S2
Molecular Weight468.99 g/mol
Exact Mass468.04
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide
SMILESCOc1cc2c(cc1NC(=O)C(C)Sc1nc3cc(Cl)ccc3s1)oc1ccccc12
InChIInChI=1S/C23H17ClN2O3S2/c1-12(30-23-26-17-9-13(24)7-8-21(17)31-23)22(27)25-16-11-19-15(10-20(16)28-2)14-5-3-4-6-18(14)29-19/h3-12H,1-2H3,(H,25,27)
InChIKeyADIUICHJLICTHV-UHFFFAOYSA-N
XLogP6.98
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.99
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7795905
(2R)-N-(2-methoxydibenzofuran-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7474363
N-(2-methoxydibenzofuran-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 4010051
N-(2-methoxydibenzofuran-3-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 4518589
(2S)-2-(2-fluorophenyl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 7484407
(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 7737162
(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 7795830
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 7795829
(2S)-2-(4-chloro-2-methylphenoxy)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 7916291
N-(2-methoxydibenzofuran-3-yl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylpropanamide
CID 3926182
(2S)-N-(2-methoxydibenzofuran-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 7365406
(2R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 2100142

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide (CID 3487570) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide is COc1cc2c(cc1NC(=O)C(C)Sc1nc3cc(Cl)ccc3s1)oc1ccccc12.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide?
The InChIKey is ADIUICHJLICTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O3S2/c1-12(30-23-26-17-9-13(24)7-8-21(17)31-23)22(27)25-16-11-19-15(10-20(16)28-2)14-5-3-4-6-18(14)29-19/h3-12H,1-2H3,(H,25,27).
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide has a molecular weight of 468.99 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide is sourced from PubChem (CID 3487570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).