pentyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate

C10H15ClN2O2S — CID 23014548

IUPACpentyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate
SMILESCCCCCOC(=O)Nc1nc(CCl)cs1
InChIInChI=1S/C10H15ClN2O2S/c1-2-3-4-5-15-10(14)13-9-12-8(6-11)7-16-9/h7H,2-6H2,1H3,(H,12,13,14)
InChIKeyRNXTWHZDRBYVQE-UHFFFAOYSA-N
MW262.76 g/mol
LogP3.62
Rot. Bonds6

About pentyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate

pentyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate (PubChem CID 23014548) has the molecular formula C10H15ClN2O2S and a molecular weight of 262.76 g/mol. Its IUPAC name is pentyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namepentyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate
PubChem CID23014548
Molecular FormulaC10H15ClN2O2S
Molecular Weight262.76 g/mol
Exact Mass262.05
IUPAC Namepentyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate
SMILESCCCCCOC(=O)Nc1nc(CCl)cs1
InChIInChI=1S/C10H15ClN2O2S/c1-2-3-4-5-15-10(14)13-9-12-8(6-11)7-16-9/h7H,2-6H2,1H3,(H,12,13,14)
InChIKeyRNXTWHZDRBYVQE-UHFFFAOYSA-N
XLogP3.62
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.76
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate
CID 14962244
tert-butyl N-(4-methyl-1,3-thiazol-2-yl)carbamate
CID 45117839
methyl N-[4-(2-chloroethyl)-1,3-thiazol-2-yl]carbamate
CID 14962250
2,2,2-trifluoroethyl N-(4-methyl-1,3-thiazol-2-yl)carbamate
CID 54592535
2-Carbethoxyamino-4-methylthiazole
CID 4162372
methyl N-(4-methyl-1,3-thiazol-2-yl)carbamate
CID 4345486
4-Chloromethyl-2-(2-methoxyethylcarbonylamino)thiazole
CID 14129777
[3-[[4-(Chloromethyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl] acetate
CID 14129778
1-[4-(Chloromethyl)-1,3-thiazol-2-yl]-2-(2-methoxyethyl)guanidine
CID 20450344
prop-1-en-2-yl N-(4-methyl-1,3-thiazol-2-yl)carbamate
CID 20719833
Ethyl [4-(chloromethyl)-1,3-thiazol-2-yl]carbamate
CID 21914836
tert-Butyl (4-(chloromethyl)thiazol-2-yl)carbamate
CID 45117840

Frequently Asked Questions

What is the IUPAC name of pentyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of pentyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate (CID 23014548) is pentyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for pentyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for pentyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate is CCCCCOC(=O)Nc1nc(CCl)cs1.
What is the InChIKey of pentyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is RNXTWHZDRBYVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O2S/c1-2-3-4-5-15-10(14)13-9-12-8(6-11)7-16-9/h7H,2-6H2,1H3,(H,12,13,14).
What are the key properties of pentyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate?
pentyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 262.76 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 23014548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).