2-chloro-1-[2,5-dimethyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrol-3-yl]propan-1-one

C15H19ClN2OS — CID 106038781

IUPAC2-chloro-1-[2,5-dimethyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrol-3-yl]propan-1-one
SMILESCc1nc(CCn2c(C)cc(C(=O)C(C)Cl)c2C)cs1
InChIInChI=1S/C15H19ClN2OS/c1-9-7-14(15(19)10(2)16)11(3)18(9)6-5-13-8-20-12(4)17-13/h7-8,10H,5-6H2,1-4H3
InChIKeyIQERNDFQNPQTEH-UHFFFAOYSA-N
MW310.85 g/mol
LogP3.92
Rot. Bonds5

About 2-chloro-1-[2,5-dimethyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrol-3-yl]propan-1-one

2-chloro-1-[2,5-dimethyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrol-3-yl]propan-1-one (PubChem CID 106038781) has the molecular formula C15H19ClN2OS and a molecular weight of 310.85 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrol-3-yl]propan-1-one
PubChem CID106038781
Molecular FormulaC15H19ClN2OS
Molecular Weight310.85 g/mol
Exact Mass310.09
IUPAC Name2-chloro-1-[2,5-dimethyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrol-3-yl]propan-1-one
SMILESCc1nc(CCn2c(C)cc(C(=O)C(C)Cl)c2C)cs1
InChIInChI=1S/C15H19ClN2OS/c1-9-7-14(15(19)10(2)16)11(3)18(9)6-5-13-8-20-12(4)17-13/h7-8,10H,5-6H2,1-4H3
InChIKeyIQERNDFQNPQTEH-UHFFFAOYSA-N
XLogP3.92
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 53.92
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

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CID 106037177
2-chloro-1-[2,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrol-3-yl]propan-1-one
CID 62990054
2-chloro-1-[1-[(1,4-dimethylpiperidin-4-yl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 107164891
2-[[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrol-3-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrol-3-yl]propan-1-one (CID 106038781) is 2-chloro-1-[2,5-dimethyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrol-3-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrol-3-yl]propan-1-one is Cc1nc(CCn2c(C)cc(C(=O)C(C)Cl)c2C)cs1.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrol-3-yl]propan-1-one?
The InChIKey is IQERNDFQNPQTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2OS/c1-9-7-14(15(19)10(2)16)11(3)18(9)6-5-13-8-20-12(4)17-13/h7-8,10H,5-6H2,1-4H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrol-3-yl]propan-1-one?
2-chloro-1-[2,5-dimethyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrol-3-yl]propan-1-one has a molecular weight of 310.85 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,5-dimethyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 106038781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).