N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide

C20H20ClN3O2S2 — CID 46264118

IUPACN-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
SMILESCCCCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3Cl)sc2c1
InChIInChI=1S/C20H20ClN3O2S2/c1-2-3-8-18(25)22-13-9-10-16-17(11-13)28-20(24-16)27-12-19(26)23-15-7-5-4-6-14(15)21/h4-7,9-11H,2-3,8,12H2,1H3,(H,22,25)(H,23,26)
InChIKeyHHJARYHTDVVGMO-UHFFFAOYSA-N
MW433.99 g/mol
LogP5.81
Rot. Bonds8

About N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide

N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide (PubChem CID 46264118) has the molecular formula C20H20ClN3O2S2 and a molecular weight of 433.99 g/mol. Its IUPAC name is N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide.

Molecular Properties

Compound NameN-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
PubChem CID46264118
Molecular FormulaC20H20ClN3O2S2
Molecular Weight433.99 g/mol
Exact Mass433.07
IUPAC NameN-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
SMILESCCCCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3Cl)sc2c1
InChIInChI=1S/C20H20ClN3O2S2/c1-2-3-8-18(25)22-13-9-10-16-17(11-13)28-20(24-16)27-12-19(26)23-15-7-5-4-6-14(15)21/h4-7,9-11H,2-3,8,12H2,1H3,(H,22,25)(H,23,26)
InChIKeyHHJARYHTDVVGMO-UHFFFAOYSA-N
XLogP5.81
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.99
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264134
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264199
2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 46268724
N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide
CID 46264125
2-chloro-N-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264043
N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135818
N-benzyl-2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46269491
N-(3,5-dimethylphenyl)-2-[[6-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46269551
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
CID 46264207
3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 165354359
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1026672
2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 3640298

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide?
The IUPAC name of N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide (CID 46264118) is N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide.
What is the SMILES notation for N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide?
The canonical SMILES for N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide is CCCCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3Cl)sc2c1.
What is the InChIKey of N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide?
The InChIKey is HHJARYHTDVVGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S2/c1-2-3-8-18(25)22-13-9-10-16-17(11-13)28-20(24-16)27-12-19(26)23-15-7-5-4-6-14(15)21/h4-7,9-11H,2-3,8,12H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide?
N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide has a molecular weight of 433.99 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide is sourced from PubChem (CID 46264118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).