[1-(1,3-benzothiazol-2-ylmethyl)pyrrol-3-yl]-cyclopropylmethanone

C16H14N2OS — CID 104631554

IUPAC[1-(1,3-benzothiazol-2-ylmethyl)pyrrol-3-yl]-cyclopropylmethanone
SMILESO=C(c1ccn(Cc2nc3ccccc3s2)c1)C1CC1
InChIInChI=1S/C16H14N2OS/c19-16(11-5-6-11)12-7-8-18(9-12)10-15-17-13-3-1-2-4-14(13)20-15/h1-4,7-9,11H,5-6,10H2
InChIKeyPCYYBSRRBPVGJT-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.74
Rot. Bonds4

About [1-(1,3-benzothiazol-2-ylmethyl)pyrrol-3-yl]-cyclopropylmethanone

[1-(1,3-benzothiazol-2-ylmethyl)pyrrol-3-yl]-cyclopropylmethanone (PubChem CID 104631554) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-ylmethyl)pyrrol-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-ylmethyl)pyrrol-3-yl]-cyclopropylmethanone
PubChem CID104631554
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name[1-(1,3-benzothiazol-2-ylmethyl)pyrrol-3-yl]-cyclopropylmethanone
SMILESO=C(c1ccn(Cc2nc3ccccc3s2)c1)C1CC1
InChIInChI=1S/C16H14N2OS/c19-16(11-5-6-11)12-7-8-18(9-12)10-15-17-13-3-1-2-4-14(13)20-15/h1-4,7-9,11H,5-6,10H2
InChIKeyPCYYBSRRBPVGJT-UHFFFAOYSA-N
XLogP3.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)pyrrole-3-carbaldehyde
CID 104631548
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
N-(1,3-benzothiazol-2-ylmethyl)cyclopropanecarboxamide
CID 18110639
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 45217605
1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate
CID 78760113
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-hydroxycyclopentyl)methanone
CID 110015097
1,3-benzodioxol-5-yl-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methanone
CID 26391983
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102784109
methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
CID 79047230

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-ylmethyl)pyrrol-3-yl]-cyclopropylmethanone?
The IUPAC name of [1-(1,3-benzothiazol-2-ylmethyl)pyrrol-3-yl]-cyclopropylmethanone (CID 104631554) is [1-(1,3-benzothiazol-2-ylmethyl)pyrrol-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [1-(1,3-benzothiazol-2-ylmethyl)pyrrol-3-yl]-cyclopropylmethanone?
The canonical SMILES for [1-(1,3-benzothiazol-2-ylmethyl)pyrrol-3-yl]-cyclopropylmethanone is O=C(c1ccn(Cc2nc3ccccc3s2)c1)C1CC1.
What is the InChIKey of [1-(1,3-benzothiazol-2-ylmethyl)pyrrol-3-yl]-cyclopropylmethanone?
The InChIKey is PCYYBSRRBPVGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c19-16(11-5-6-11)12-7-8-18(9-12)10-15-17-13-3-1-2-4-14(13)20-15/h1-4,7-9,11H,5-6,10H2.
What are the key properties of [1-(1,3-benzothiazol-2-ylmethyl)pyrrol-3-yl]-cyclopropylmethanone?
[1-(1,3-benzothiazol-2-ylmethyl)pyrrol-3-yl]-cyclopropylmethanone has a molecular weight of 282.37 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzothiazol-2-ylmethyl)pyrrol-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 104631554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).