[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3,4-dimethoxyphenyl)methanone

C19H18ClN3O3S — CID 46285794

IUPAC[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2sc(Nc3ccc(Cl)cc3C)nc2N)cc1OC
InChIInChI=1S/C19H18ClN3O3S/c1-10-8-12(20)5-6-13(10)22-19-23-18(21)17(27-19)16(24)11-4-7-14(25-2)15(9-11)26-3/h4-9H,21H2,1-3H3,(H,22,23)
InChIKeyADHXKUUTDFCFMU-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.68
Rot. Bonds6

About [4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3,4-dimethoxyphenyl)methanone

[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 46285794) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is [4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID46285794
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2sc(Nc3ccc(Cl)cc3C)nc2N)cc1OC
InChIInChI=1S/C19H18ClN3O3S/c1-10-8-12(20)5-6-13(10)22-19-23-18(21)17(27-19)16(24)11-4-7-14(25-2)15(9-11)26-3/h4-9H,21H2,1-3H3,(H,22,23)
InChIKeyADHXKUUTDFCFMU-UHFFFAOYSA-N
XLogP4.68
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3,4-dimethoxyphenyl)methanone (CID 46285794) is [4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)c2sc(Nc3ccc(Cl)cc3C)nc2N)cc1OC.
What is the InChIKey of [4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is ADHXKUUTDFCFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-10-8-12(20)5-6-13(10)22-19-23-18(21)17(27-19)16(24)11-4-7-14(25-2)15(9-11)26-3/h4-9H,21H2,1-3H3,(H,22,23).
What are the key properties of [4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3,4-dimethoxyphenyl)methanone?
[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 403.89 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 46285794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).