N-[6-[2-(2-tert-butylphenyl)sulfanyl-4-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

C24H23N3OS2 — CID 87636225

IUPACN-[6-[2-(2-tert-butylphenyl)sulfanyl-4-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(Sc4ccccc4C(C)(C)C)c3)cc2s1
InChIInChI=1S/C24H23N3OS2/c1-15(28)26-23-27-19-10-9-16(13-21(19)30-23)17-11-12-25-22(14-17)29-20-8-6-5-7-18(20)24(2,3)4/h5-14H,1-4H3,(H,26,27,28)
InChIKeyAWGAQEUTLYKKRT-UHFFFAOYSA-N
MW433.60 g/mol
LogP6.77
Rot. Bonds4

About N-[6-[2-(2-tert-butylphenyl)sulfanyl-4-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[2-(2-tert-butylphenyl)sulfanyl-4-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 87636225) has the molecular formula C24H23N3OS2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-[6-[2-(2-tert-butylphenyl)sulfanyl-4-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-(2-tert-butylphenyl)sulfanyl-4-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID87636225
Molecular FormulaC24H23N3OS2
Molecular Weight433.60 g/mol
Exact Mass433.13
IUPAC NameN-[6-[2-(2-tert-butylphenyl)sulfanyl-4-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(Sc4ccccc4C(C)(C)C)c3)cc2s1
InChIInChI=1S/C24H23N3OS2/c1-15(28)26-23-27-19-10-9-16(13-21(19)30-23)17-11-12-25-22(14-17)29-20-8-6-5-7-18(20)24(2,3)4/h5-14H,1-4H3,(H,26,27,28)
InChIKeyAWGAQEUTLYKKRT-UHFFFAOYSA-N
XLogP6.77
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[2-(4-fluorophenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
CID 25182427
N-[6-[2-(1-phenylpropan-2-ylamino)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
CID 91265039
N-[6-(3-chloro-4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide
CID 132578588
1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea
CID 71655663
N-[6-[2-(4-methoxy-2-methylphenyl)sulfanylpyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
CID 25182428
N-[6-[2-(pyridin-4-ylmethoxy)pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
CID 25182282
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 46290994
N-[6-[3-[(4-tert-butylphenyl)sulfonylamino]-4-methylphenyl]-1,3-benzothiazol-2-yl]acetamide
CID 89423683
[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-carboxycarbamic acid
CID 87557292
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-(2-cyanophenyl)sulfanylbenzamide
CID 55769470
N-[6-[2-[(4-methoxyphenyl)methoxy]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
CID 25182867
N-[6-(6-chloropyrazin-2-yl)-1,3-benzothiazol-2-yl]acetamide
CID 51354316

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(2-tert-butylphenyl)sulfanyl-4-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[2-(2-tert-butylphenyl)sulfanyl-4-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (CID 87636225) is N-[6-[2-(2-tert-butylphenyl)sulfanyl-4-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[2-(2-tert-butylphenyl)sulfanyl-4-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[2-(2-tert-butylphenyl)sulfanyl-4-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3ccnc(Sc4ccccc4C(C)(C)C)c3)cc2s1.
What is the InChIKey of N-[6-[2-(2-tert-butylphenyl)sulfanyl-4-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is AWGAQEUTLYKKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3OS2/c1-15(28)26-23-27-19-10-9-16(13-21(19)30-23)17-11-12-25-22(14-17)29-20-8-6-5-7-18(20)24(2,3)4/h5-14H,1-4H3,(H,26,27,28).
What are the key properties of N-[6-[2-(2-tert-butylphenyl)sulfanyl-4-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[2-(2-tert-butylphenyl)sulfanyl-4-pyridinyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 433.60 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(2-tert-butylphenyl)sulfanyl-4-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 87636225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).