N-(3-chloro-2-methylphenyl)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine

C18H17ClN2O2S — CID 1339669

IUPACN-(3-chloro-2-methylphenyl)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2csc(Nc3cccc(Cl)c3C)n2)cc1OC
InChIInChI=1S/C18H17ClN2O2S/c1-11-13(19)5-4-6-14(11)20-18-21-15(10-24-18)12-7-8-16(22-2)17(9-12)23-3/h4-10H,1-3H3,(H,20,21)
InChIKeyCCBJTMDJSVRGAL-UHFFFAOYSA-N
MW360.87 g/mol
LogP5.53
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine

N-(3-chloro-2-methylphenyl)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine (PubChem CID 1339669) has the molecular formula C18H17ClN2O2S and a molecular weight of 360.87 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
PubChem CID1339669
Molecular FormulaC18H17ClN2O2S
Molecular Weight360.87 g/mol
Exact Mass360.07
IUPAC NameN-(3-chloro-2-methylphenyl)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2csc(Nc3cccc(Cl)c3C)n2)cc1OC
InChIInChI=1S/C18H17ClN2O2S/c1-11-13(19)5-4-6-14(11)20-18-21-15(10-24-18)12-7-8-16(22-2)17(9-12)23-3/h4-10H,1-3H3,(H,20,21)
InChIKeyCCBJTMDJSVRGAL-UHFFFAOYSA-N
XLogP5.53
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.87
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine (CID 1339669) is N-(3-chloro-2-methylphenyl)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine is COc1ccc(-c2csc(Nc3cccc(Cl)c3C)n2)cc1OC.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine?
The InChIKey is CCBJTMDJSVRGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S/c1-11-13(19)5-4-6-14(11)20-18-21-15(10-24-18)12-7-8-16(22-2)17(9-12)23-3/h4-10H,1-3H3,(H,20,21).
What are the key properties of N-(3-chloro-2-methylphenyl)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine?
N-(3-chloro-2-methylphenyl)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine has a molecular weight of 360.87 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 1339669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).