2-naphthalen-1-yl-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide

C30H22N2OS2 — CID 5074035

IUPAC2-naphthalen-1-yl-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
SMILESO=C(Cc1cccc2ccccc12)Nc1ccc2nc(SCc3cccc4ccccc34)sc2c1
InChIInChI=1S/C30H22N2OS2/c33-29(17-22-11-5-9-20-7-1-3-13-25(20)22)31-24-15-16-27-28(18-24)35-30(32-27)34-19-23-12-6-10-21-8-2-4-14-26(21)23/h1-16,18H,17,19H2,(H,31,33)
InChIKeySHVZSOKYHLIFAW-UHFFFAOYSA-N
MW490.65 g/mol
LogP8.08
Rot. Bonds6

About 2-naphthalen-1-yl-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide

2-naphthalen-1-yl-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide (PubChem CID 5074035) has the molecular formula C30H22N2OS2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 2-naphthalen-1-yl-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

Compound Name2-naphthalen-1-yl-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
PubChem CID5074035
Molecular FormulaC30H22N2OS2
Molecular Weight490.65 g/mol
Exact Mass490.12
IUPAC Name2-naphthalen-1-yl-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
SMILESO=C(Cc1cccc2ccccc12)Nc1ccc2nc(SCc3cccc4ccccc34)sc2c1
InChIInChI=1S/C30H22N2OS2/c33-29(17-22-11-5-9-20-7-1-3-13-25(20)22)31-24-15-16-27-28(18-24)35-30(32-27)34-19-23-12-6-10-21-8-2-4-14-26(21)23/h1-16,18H,17,19H2,(H,31,33)
InChIKeySHVZSOKYHLIFAW-UHFFFAOYSA-N
XLogP8.08
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide
CID 6620668
4-chloro-N-[2-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23772022
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
CID 2066514
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 1040778
2-[[4-benzyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)acetamide
CID 124598180
2-naphthalen-1-yl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4688025
N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 892329
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 959132
N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 3314054
N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1018290
N-(1-benzothiophen-5-yl)-2-naphthalen-1-ylacetamide
CID 23791200
2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 21208709

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide?
The IUPAC name of 2-naphthalen-1-yl-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide (CID 5074035) is 2-naphthalen-1-yl-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide.
What is the SMILES notation for 2-naphthalen-1-yl-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide?
The canonical SMILES for 2-naphthalen-1-yl-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide is O=C(Cc1cccc2ccccc12)Nc1ccc2nc(SCc3cccc4ccccc34)sc2c1.
What is the InChIKey of 2-naphthalen-1-yl-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide?
The InChIKey is SHVZSOKYHLIFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2OS2/c33-29(17-22-11-5-9-20-7-1-3-13-25(20)22)31-24-15-16-27-28(18-24)35-30(32-27)34-19-23-12-6-10-21-8-2-4-14-26(21)23/h1-16,18H,17,19H2,(H,31,33).
What are the key properties of 2-naphthalen-1-yl-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide?
2-naphthalen-1-yl-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 490.65 g/mol, XLogP of 8.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 5074035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).