2-(1-phenylmethoxypropan-2-ylsulfanyl)-1,3-benzothiazole

C17H17NOS2 — CID 122379582

IUPAC2-(1-phenylmethoxypropan-2-ylsulfanyl)-1,3-benzothiazole
SMILESCC(COCc1ccccc1)Sc1nc2ccccc2s1
InChIInChI=1S/C17H17NOS2/c1-13(11-19-12-14-7-3-2-4-8-14)20-17-18-15-9-5-6-10-16(15)21-17/h2-10,13H,11-12H2,1H3
InChIKeyKQEZBBOOCXUXQR-UHFFFAOYSA-N
MW315.46 g/mol
LogP4.99
Rot. Bonds6

About 2-(1-phenylmethoxypropan-2-ylsulfanyl)-1,3-benzothiazole

2-(1-phenylmethoxypropan-2-ylsulfanyl)-1,3-benzothiazole (PubChem CID 122379582) has the molecular formula C17H17NOS2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-(1-phenylmethoxypropan-2-ylsulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(1-phenylmethoxypropan-2-ylsulfanyl)-1,3-benzothiazole
PubChem CID122379582
Molecular FormulaC17H17NOS2
Molecular Weight315.46 g/mol
Exact Mass315.08
IUPAC Name2-(1-phenylmethoxypropan-2-ylsulfanyl)-1,3-benzothiazole
SMILESCC(COCc1ccccc1)Sc1nc2ccccc2s1
InChIInChI=1S/C17H17NOS2/c1-13(11-19-12-14-7-3-2-4-8-14)20-17-18-15-9-5-6-10-16(15)21-17/h2-10,13H,11-12H2,1H3
InChIKeyKQEZBBOOCXUXQR-UHFFFAOYSA-N
XLogP4.99
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 62578110
2-[(2R)-2-(phenylmethoxymethyl)but-3-enyl]-1,3-benzothiazole
CID 163319839
N-[2-(1,3-benzothiazol-2-ylsulfanyl)propyl]pentan-1-amine
CID 62578544
2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenylethanamine
CID 55017038
2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole
CID 94044815
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine
CID 64613650
2-(1,3-benzothiazol-2-ylsulfanyl)-1,1-diphenylpropan-1-ol
CID 4267801
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 62578108
1-(1,3-benzothiazol-2-ylmethoxy)propan-2-ol
CID 45077749
2-(2,6-dimethylocta-2,6-dien-4-ylsulfanyl)-1,3-benzothiazole
CID 71325442
3-(1,3-benzothiazol-2-ylsulfonyl)-1,4-bis(phenylmethoxy)butan-2-ol
CID 46206407

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylmethoxypropan-2-ylsulfanyl)-1,3-benzothiazole?
The IUPAC name of 2-(1-phenylmethoxypropan-2-ylsulfanyl)-1,3-benzothiazole (CID 122379582) is 2-(1-phenylmethoxypropan-2-ylsulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(1-phenylmethoxypropan-2-ylsulfanyl)-1,3-benzothiazole?
The canonical SMILES for 2-(1-phenylmethoxypropan-2-ylsulfanyl)-1,3-benzothiazole is CC(COCc1ccccc1)Sc1nc2ccccc2s1.
What is the InChIKey of 2-(1-phenylmethoxypropan-2-ylsulfanyl)-1,3-benzothiazole?
The InChIKey is KQEZBBOOCXUXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS2/c1-13(11-19-12-14-7-3-2-4-8-14)20-17-18-15-9-5-6-10-16(15)21-17/h2-10,13H,11-12H2,1H3.
What are the key properties of 2-(1-phenylmethoxypropan-2-ylsulfanyl)-1,3-benzothiazole?
2-(1-phenylmethoxypropan-2-ylsulfanyl)-1,3-benzothiazole has a molecular weight of 315.46 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylmethoxypropan-2-ylsulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 122379582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).