1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloropropan-1-one

C14H10ClNOS2 — CID 2775468

IUPAC1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloropropan-1-one
SMILESO=C(CCCl)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C14H10ClNOS2/c15-8-7-10(17)12-5-6-13(18-12)14-16-9-3-1-2-4-11(9)19-14/h1-6H,7-8H2
InChIKeyILHUXJBPCOIAQF-UHFFFAOYSA-N
MW307.83 g/mol
LogP4.84
Rot. Bonds4

About 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloropropan-1-one

1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloropropan-1-one (PubChem CID 2775468) has the molecular formula C14H10ClNOS2 and a molecular weight of 307.83 g/mol. Its IUPAC name is 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloropropan-1-one.

Molecular Properties

Compound Name1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloropropan-1-one
PubChem CID2775468
Molecular FormulaC14H10ClNOS2
Molecular Weight307.83 g/mol
Exact Mass306.99
IUPAC Name1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloropropan-1-one
SMILESO=C(CCCl)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C14H10ClNOS2/c15-8-7-10(17)12-5-6-13(18-12)14-16-9-3-1-2-4-11(9)19-14/h1-6H,7-8H2
InChIKeyILHUXJBPCOIAQF-UHFFFAOYSA-N
XLogP4.84
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N,5-bis(1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 5102836
azepan-1-yl-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
CID 2394761
5-(1,3-benzothiazol-2-yl)-N-[2-(benzylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 46461899
5-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)thiophene-2-carboxamide
CID 33453322
[2-(methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2436417
5-(1,3-benzothiazol-2-yl)-N-(2-ethylphenyl)thiophene-2-carboxamide
CID 4731587
[2-(carbamoylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 9271436
5-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-N-propylthiophene-2-carboxamide
CID 86892170
pyridin-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 46558804
naphthalen-2-yl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 4731585
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 4731615
[2-oxo-2-(propylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2435002

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloropropan-1-one?
The IUPAC name of 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloropropan-1-one (CID 2775468) is 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloropropan-1-one.
What is the SMILES notation for 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloropropan-1-one?
The canonical SMILES for 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloropropan-1-one is O=C(CCCl)c1ccc(-c2nc3ccccc3s2)s1.
What is the InChIKey of 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloropropan-1-one?
The InChIKey is ILHUXJBPCOIAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNOS2/c15-8-7-10(17)12-5-6-13(18-12)14-16-9-3-1-2-4-11(9)19-14/h1-6H,7-8H2.
What are the key properties of 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloropropan-1-one?
1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloropropan-1-one has a molecular weight of 307.83 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloropropan-1-one is sourced from PubChem (CID 2775468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).