N-[2-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide

C26H25N3O4S2 — CID 980132

IUPACN-[2-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide
SMILESCCOc1ccc(NC(=O)[C@H](C)Sc2nc3ccc(NC(=O)c4ccc(OC)cc4)cc3s2)cc1
InChIInChI=1S/C26H25N3O4S2/c1-4-33-21-12-7-18(8-13-21)27-24(30)16(2)34-26-29-22-14-9-19(15-23(22)35-26)28-25(31)17-5-10-20(32-3)11-6-17/h5-16H,4H2,1-3H3,(H,27,30)(H,28,31)/t16-/m0/s1
InChIKeyYPLPVNAZIHCVJH-INIZCTEOSA-N
MW507.64 g/mol
LogP6.08
Rot. Bonds9

About N-[2-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide

N-[2-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide (PubChem CID 980132) has the molecular formula C26H25N3O4S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-[2-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide
PubChem CID980132
Molecular FormulaC26H25N3O4S2
Molecular Weight507.64 g/mol
Exact Mass507.13
IUPAC NameN-[2-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide
SMILESCCOc1ccc(NC(=O)[C@H](C)Sc2nc3ccc(NC(=O)c4ccc(OC)cc4)cc3s2)cc1
InChIInChI=1S/C26H25N3O4S2/c1-4-33-21-12-7-18(8-13-21)27-24(30)16(2)34-26-29-22-14-9-19(15-23(22)35-26)28-25(31)17-5-10-20(32-3)11-6-17/h5-16H,4H2,1-3H3,(H,27,30)(H,28,31)/t16-/m0/s1
InChIKeyYPLPVNAZIHCVJH-INIZCTEOSA-N
XLogP6.08
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[2-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23877966
N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-4-decoxybenzamide
CID 124529818
N-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 5139288
N-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18912712
3-[(4-ethoxybenzoyl)amino]-N-(4-methoxyphenyl)benzamide
CID 1228510
N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide
CID 46264125
N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 21168839
4-methoxy-N-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264159
4-nitro-N-[2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 40950994
2-fluoro-N-[2-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 25406755
(2R)-N-(4-ethoxyphenyl)-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanamide
CID 126343506
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide?
The IUPAC name of N-[2-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide (CID 980132) is N-[2-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide is CCOc1ccc(NC(=O)[C@H](C)Sc2nc3ccc(NC(=O)c4ccc(OC)cc4)cc3s2)cc1.
What is the InChIKey of N-[2-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide?
The InChIKey is YPLPVNAZIHCVJH-INIZCTEOSA-N. The full InChI is InChI=1S/C26H25N3O4S2/c1-4-33-21-12-7-18(8-13-21)27-24(30)16(2)34-26-29-22-14-9-19(15-23(22)35-26)28-25(31)17-5-10-20(32-3)11-6-17/h5-16H,4H2,1-3H3,(H,27,30)(H,28,31)/t16-/m0/s1.
What are the key properties of N-[2-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide?
N-[2-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide has a molecular weight of 507.64 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide is sourced from PubChem (CID 980132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).