1-chloro-3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]propan-2-ol

C20H21ClN2OS — CID 168639561

IUPAC1-chloro-3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]propan-2-ol
SMILESCc1ccc(-c2csc(-c3cccc(NCC(O)CCl)c3)n2)c(C)c1
InChIInChI=1S/C20H21ClN2OS/c1-13-6-7-18(14(2)8-13)19-12-25-20(23-19)15-4-3-5-16(9-15)22-11-17(24)10-21/h3-9,12,17,22,24H,10-11H2,1-2H3
InChIKeyRZONMLFIYOJUOT-UHFFFAOYSA-N
MW372.92 g/mol
LogP5.11
Rot. Bonds6

About 1-chloro-3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]propan-2-ol

1-chloro-3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]propan-2-ol (PubChem CID 168639561) has the molecular formula C20H21ClN2OS and a molecular weight of 372.92 g/mol. Its IUPAC name is 1-chloro-3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]propan-2-ol
PubChem CID168639561
Molecular FormulaC20H21ClN2OS
Molecular Weight372.92 g/mol
Exact Mass372.11
IUPAC Name1-chloro-3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]propan-2-ol
SMILESCc1ccc(-c2csc(-c3cccc(NCC(O)CCl)c3)n2)c(C)c1
InChIInChI=1S/C20H21ClN2OS/c1-13-6-7-18(14(2)8-13)19-12-25-20(23-19)15-4-3-5-16(9-15)22-11-17(24)10-21/h3-9,12,17,22,24H,10-11H2,1-2H3
InChIKeyRZONMLFIYOJUOT-UHFFFAOYSA-N
XLogP5.11
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.92
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]propan-2-ol (CID 168639561) is 1-chloro-3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]propan-2-ol is Cc1ccc(-c2csc(-c3cccc(NCC(O)CCl)c3)n2)c(C)c1.
What is the InChIKey of 1-chloro-3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]propan-2-ol?
The InChIKey is RZONMLFIYOJUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2OS/c1-13-6-7-18(14(2)8-13)19-12-25-20(23-19)15-4-3-5-16(9-15)22-11-17(24)10-21/h3-9,12,17,22,24H,10-11H2,1-2H3.
What are the key properties of 1-chloro-3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]propan-2-ol?
1-chloro-3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]propan-2-ol has a molecular weight of 372.92 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]anilino]propan-2-ol is sourced from PubChem (CID 168639561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).