3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide

C12H10Cl2N2OS — CID 107097418

IUPAC3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide
SMILESCc1c(Cl)cccc1C(=O)Nc1nc(CCl)cs1
InChIInChI=1S/C12H10Cl2N2OS/c1-7-9(3-2-4-10(7)14)11(17)16-12-15-8(5-13)6-18-12/h2-4,6H,5H2,1H3,(H,15,16,17)
InChIKeyNHMNGATWTSNKRG-UHFFFAOYSA-N
MW301.20 g/mol
LogP4.10
Rot. Bonds3

About 3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide

3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide (PubChem CID 107097418) has the molecular formula C12H10Cl2N2OS and a molecular weight of 301.20 g/mol. Its IUPAC name is 3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide
PubChem CID107097418
Molecular FormulaC12H10Cl2N2OS
Molecular Weight301.20 g/mol
Exact Mass299.99
IUPAC Name3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide
SMILESCc1c(Cl)cccc1C(=O)Nc1nc(CCl)cs1
InChIInChI=1S/C12H10Cl2N2OS/c1-7-9(3-2-4-10(7)14)11(17)16-12-15-8(5-13)6-18-12/h2-4,6H,5H2,1H3,(H,15,16,17)
InChIKeyNHMNGATWTSNKRG-UHFFFAOYSA-N
XLogP4.10
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 63195472
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-fluoro-2-methylbenzamide
CID 113400039
2-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-methylbenzamide
CID 81112546
4-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide
CID 43630014
N-[4-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-1,3-thiazol-2-yl]-2-oxo-1H-pyridine-3-carboxamide
CID 27378481
5-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 43322612
N-[4-(chloromethyl)-1,3-thiazol-2-yl]propanamide
CID 10398016
2-[(3-chloro-2-methylbenzoyl)amino]-4-methyl-1,3-thiazole-5-sulfonyl chloride
CID 107096096
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-iodothiophene-3-carboxamide
CID 79692806
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-ethylfuran-2-carboxamide
CID 79094737
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4-dimethoxybenzamide
CID 43140311
2-[2-[(2-chloro-4-methylbenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 106860455

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide?
The IUPAC name of 3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide (CID 107097418) is 3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide?
The canonical SMILES for 3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide is Cc1c(Cl)cccc1C(=O)Nc1nc(CCl)cs1.
What is the InChIKey of 3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide?
The InChIKey is NHMNGATWTSNKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2OS/c1-7-9(3-2-4-10(7)14)11(17)16-12-15-8(5-13)6-18-12/h2-4,6H,5H2,1H3,(H,15,16,17).
What are the key properties of 3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide?
3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide has a molecular weight of 301.20 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 107097418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).