4-(chloromethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-1,3-thiazole

C13H12ClNOS — CID 65406536

IUPAC4-(chloromethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-1,3-thiazole
SMILESClCc1csc(C2CCOc3ccccc32)n1
InChIInChI=1S/C13H12ClNOS/c14-7-9-8-17-13(15-9)11-5-6-16-12-4-2-1-3-10(11)12/h1-4,8,11H,5-7H2
InChIKeyVAZVKZPDQKCWKP-UHFFFAOYSA-N
MW265.77 g/mol
LogP3.80
Rot. Bonds2

About 4-(chloromethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-1,3-thiazole

4-(chloromethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-1,3-thiazole (PubChem CID 65406536) has the molecular formula C13H12ClNOS and a molecular weight of 265.77 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-1,3-thiazole
PubChem CID65406536
Molecular FormulaC13H12ClNOS
Molecular Weight265.77 g/mol
Exact Mass265.03
IUPAC Name4-(chloromethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-1,3-thiazole
SMILESClCc1csc(C2CCOc3ccccc32)n1
InChIInChI=1S/C13H12ClNOS/c14-7-9-8-17-13(15-9)11-5-6-16-12-4-2-1-3-10(11)12/h1-4,8,11H,5-7H2
InChIKeyVAZVKZPDQKCWKP-UHFFFAOYSA-N
XLogP3.80
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(3,4-dihydro-2H-chromen-4-yl)-1,3-thiazol-4-yl]ethyl]propan-1-amine
CID 65404419
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 63708496
N-(3,4-dihydro-2H-chromen-4-yl)-4-ethyl-1,3-thiazol-2-amine
CID 62961004
2-(2-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,3,4-oxadiazole
CID 63709734
[2-(3,4-dihydro-2H-chromen-4-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methanamine
CID 114361553
1-[2-(3,4-dihydro-2H-chromen-4-yl)-4-ethyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 104841063
1-[2-(3,4-dihydro-2H-chromen-4-yl)-4-methyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 65406397
1-[5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096385
3-(1-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole
CID 102660966
3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-amine
CID 65406401
3-(3,4-dihydro-2H-chromen-4-yl)-N-propyl-1,2,4-thiadiazol-5-amine
CID 65405691
2-(3,4-dihydro-2H-chromen-4-yl)-1,3-thiazole-5-carbaldehyde
CID 65404990

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-1,3-thiazole (CID 65406536) is 4-(chloromethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-1,3-thiazole is ClCc1csc(C2CCOc3ccccc32)n1.
What is the InChIKey of 4-(chloromethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-1,3-thiazole?
The InChIKey is VAZVKZPDQKCWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNOS/c14-7-9-8-17-13(15-9)11-5-6-16-12-4-2-1-3-10(11)12/h1-4,8,11H,5-7H2.
What are the key properties of 4-(chloromethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-1,3-thiazole?
4-(chloromethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-1,3-thiazole has a molecular weight of 265.77 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(3,4-dihydro-2H-chromen-4-yl)-1,3-thiazole is sourced from PubChem (CID 65406536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).