N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

C24H21N3O3S2 — CID 1290978

IUPACN-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
SMILESCOc1ccc(CNC(=O)CSc2nc3ccc(NC(=O)c4ccccc4)cc3s2)cc1
InChIInChI=1S/C24H21N3O3S2/c1-30-19-10-7-16(8-11-19)14-25-22(28)15-31-24-27-20-12-9-18(13-21(20)32-24)26-23(29)17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,25,28)(H,26,29)
InChIKeyKNDNZCOAYLKZSL-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.97
Rot. Bonds8

About N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 1290978) has the molecular formula C24H21N3O3S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound NameN-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
PubChem CID1290978
Molecular FormulaC24H21N3O3S2
Molecular Weight463.58 g/mol
Exact Mass463.10
IUPAC NameN-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
SMILESCOc1ccc(CNC(=O)CSc2nc3ccc(NC(=O)c4ccccc4)cc3s2)cc1
InChIInChI=1S/C24H21N3O3S2/c1-30-19-10-7-16(8-11-19)14-25-22(28)15-31-24-27-20-12-9-18(13-21(20)32-24)26-23(29)17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,25,28)(H,26,29)
InChIKeyKNDNZCOAYLKZSL-UHFFFAOYSA-N
XLogP4.97
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide with MolForge

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Related Compounds

4-methoxy-N-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264159
N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide
CID 46264094
2-methyl-N-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 980090
2-methoxy-N-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23940579
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide
CID 5160727
N-benzyl-2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46269491
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-ethoxybenzamide
CID 46264125
3-methoxy-N-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23993091
4-methoxy-N-[2-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 51660298
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 1290978) is N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is COc1ccc(CNC(=O)CSc2nc3ccc(NC(=O)c4ccccc4)cc3s2)cc1.
What is the InChIKey of N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is KNDNZCOAYLKZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S2/c1-30-19-10-7-16(8-11-19)14-25-22(28)15-31-24-27-20-12-9-18(13-21(20)32-24)26-23(29)17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,25,28)(H,26,29).
What are the key properties of N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 463.58 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 1290978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).