4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine

C17H13ClN2O2S — CID 142727017

IUPAC4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine
SMILESClc1ccc(CNc2nc(-c3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C17H13ClN2O2S/c18-13-4-1-11(2-5-13)8-19-17-20-14(9-23-17)12-3-6-15-16(7-12)22-10-21-15/h1-7,9H,8,10H2,(H,19,20)
InChIKeyPBNDMMULTPTQBR-UHFFFAOYSA-N
MW344.82 g/mol
LogP4.80
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine

4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine (PubChem CID 142727017) has the molecular formula C17H13ClN2O2S and a molecular weight of 344.82 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine
PubChem CID142727017
Molecular FormulaC17H13ClN2O2S
Molecular Weight344.82 g/mol
Exact Mass344.04
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine
SMILESClc1ccc(CNc2nc(-c3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C17H13ClN2O2S/c18-13-4-1-11(2-5-13)8-19-17-20-14(9-23-17)12-3-6-15-16(7-12)22-10-21-15/h1-7,9H,8,10H2,(H,19,20)
InChIKeyPBNDMMULTPTQBR-UHFFFAOYSA-N
XLogP4.80
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine (CID 142727017) is 4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine is Clc1ccc(CNc2nc(-c3ccc4c(c3)OCO4)cs2)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine?
The InChIKey is PBNDMMULTPTQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2S/c18-13-4-1-11(2-5-13)8-19-17-20-14(9-23-17)12-3-6-15-16(7-12)22-10-21-15/h1-7,9H,8,10H2,(H,19,20).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine?
4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine has a molecular weight of 344.82 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 142727017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).