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

C12H10Cl2N2OS — CID 63195472

IUPAC3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc(CCl)cs2)cc1Cl
InChIInChI=1S/C12H10Cl2N2OS/c1-7-2-3-8(4-10(7)14)11(17)16-12-15-9(5-13)6-18-12/h2-4,6H,5H2,1H3,(H,15,16,17)
InChIKeyBAGQUQZWNYGWFB-UHFFFAOYSA-N
MW301.20 g/mol
LogP4.10
Rot. Bonds3

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

3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-methylbenzamide (PubChem CID 63195472) 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]-4-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-methylbenzamide
PubChem CID63195472
Molecular FormulaC12H10Cl2N2OS
Molecular Weight301.20 g/mol
Exact Mass299.99
IUPAC Name3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc(CCl)cs2)cc1Cl
InChIInChI=1S/C12H10Cl2N2OS/c1-7-2-3-8(4-10(7)14)11(17)16-12-15-9(5-13)6-18-12/h2-4,6H,5H2,1H3,(H,15,16,17)
InChIKeyBAGQUQZWNYGWFB-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'}

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Related Compounds

2-[2-[(3-chloro-4-methylbenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 63194252
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-fluoro-4-methylbenzamide
CID 43322575
3-chloro-4-methyl-N-(4-propyl-1,3-thiazol-2-yl)benzamide;sulfur dioxide
CID 158062349
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,4-difluorobenzamide
CID 43140302
4-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide
CID 43630014
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-fluoro-2-methylbenzamide
CID 113400039
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-iodothiophene-3-carboxamide
CID 79692806
3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide
CID 107097418
2-[2-[(4-bromo-3-chlorobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 81290528
3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 17100933
N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 26841961
ethyl 2-[2-[(4-chloro-3-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 38937088

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-methylbenzamide?
The IUPAC name of 3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-methylbenzamide (CID 63195472) is 3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-methylbenzamide?
The canonical SMILES for 3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nc(CCl)cs2)cc1Cl.
What is the InChIKey of 3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-methylbenzamide?
The InChIKey is BAGQUQZWNYGWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2OS/c1-7-2-3-8(4-10(7)14)11(17)16-12-15-9(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]-4-methylbenzamide?
3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-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]-4-methylbenzamide is sourced from PubChem (CID 63195472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).