N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide

C30H32N2O2S2 — CID 4185749

IUPACN-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide
SMILESCC(=O)c1c(C)cc(C)c(CSc2nc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3s2)c1C
InChIInChI=1S/C30H32N2O2S2/c1-17-14-18(2)27(20(4)33)19(3)24(17)16-35-29-32-25-13-12-23(15-26(25)36-29)31-28(34)21-8-10-22(11-9-21)30(5,6)7/h8-15H,16H2,1-7H3,(H,31,34)
InChIKeyKQZXMMKTMYHYCC-UHFFFAOYSA-N
MW516.73 g/mol
LogP8.27
Rot. Bonds6

About N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide

N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide (PubChem CID 4185749) has the molecular formula C30H32N2O2S2 and a molecular weight of 516.73 g/mol. Its IUPAC name is N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide
PubChem CID4185749
Molecular FormulaC30H32N2O2S2
Molecular Weight516.73 g/mol
Exact Mass516.19
IUPAC NameN-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide
SMILESCC(=O)c1c(C)cc(C)c(CSc2nc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3s2)c1C
InChIInChI=1S/C30H32N2O2S2/c1-17-14-18(2)27(20(4)33)19(3)24(17)16-35-29-32-25-13-12-23(15-26(25)36-29)31-28(34)21-8-10-22(11-9-21)30(5,6)7/h8-15H,16H2,1-7H3,(H,31,34)
InChIKeyKQZXMMKTMYHYCC-UHFFFAOYSA-N
XLogP8.27
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide with MolForge

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Related Compounds

2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 980050
2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide
CID 2078423
4-(1,3-Benzothiazol-2-ylsulfanylmethyl)benzamide
CID 17448916
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethylbenzamide
CID 24236869
2-[6-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-benzothiazol-2-ylsulfanyl]-N-(2,4,6-trimethyl-phenyl)-acetamide
CID 1036924
N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 2729277
N-(2-aminophenyl)-4-((benzo[d]thiazol-2-ylthio)methyl)benzamide
CID 10293869
4-Tert-butyl-n-(2-methyl-benzothiazol-5-yl)-benzamide
CID 11472797
10-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]decanamide
CID 22633518
15-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentadecanamide
CID 22633520
5-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]pentanamide
CID 22633536
8-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide
CID 22633550

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide (CID 4185749) is N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide is CC(=O)c1c(C)cc(C)c(CSc2nc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3s2)c1C.
What is the InChIKey of N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide?
The InChIKey is KQZXMMKTMYHYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2S2/c1-17-14-18(2)27(20(4)33)19(3)24(17)16-35-29-32-25-13-12-23(15-26(25)36-29)31-28(34)21-8-10-22(11-9-21)30(5,6)7/h8-15H,16H2,1-7H3,(H,31,34).
What are the key properties of N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide?
N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide has a molecular weight of 516.73 g/mol, XLogP of 8.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 4185749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).