N-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-amine

C17H13ClN2O2S — CID 84564736

IUPACN-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1cc(-c2csc(Nc3ccc4c(c3)OCO4)n2)ccc1Cl
InChIInChI=1S/C17H13ClN2O2S/c1-10-6-11(2-4-13(10)18)14-8-23-17(20-14)19-12-3-5-15-16(7-12)22-9-21-15/h2-8H,9H2,1H3,(H,19,20)
InChIKeyBHNLSMPTTYJLGN-UHFFFAOYSA-N
MW344.82 g/mol
LogP5.24
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-amine

N-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-amine (PubChem CID 84564736) has the molecular formula C17H13ClN2O2S and a molecular weight of 344.82 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-amine
PubChem CID84564736
Molecular FormulaC17H13ClN2O2S
Molecular Weight344.82 g/mol
Exact Mass344.04
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1cc(-c2csc(Nc3ccc4c(c3)OCO4)n2)ccc1Cl
InChIInChI=1S/C17H13ClN2O2S/c1-10-6-11(2-4-13(10)18)14-8-23-17(20-14)19-12-3-5-15-16(7-12)22-9-21-15/h2-8H,9H2,1H3,(H,19,20)
InChIKeyBHNLSMPTTYJLGN-UHFFFAOYSA-N
XLogP5.24
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.82
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-4-chlorophenol
CID 84564796
N-(3-chloro-4-methylphenyl)-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2859307
1-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 84564792
N-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)-1,3-thiazol-2-amine
CID 70696152
N-(1,3-benzodioxol-5-yl)-4-(4-piperazin-1-ylphenyl)-1,3-thiazol-2-amine
CID 58911009
N,4-bis(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2858486
4-(1,3-benzodioxol-5-yl)-N-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-amine
CID 58910672
N-(1,3-benzodioxol-5-yl)-4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-amine
CID 44602760
4-[4-(diethylamino)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-amine
CID 58910493
N-(1,3-benzodioxol-5-yl)-4-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-amine;hydrobromide
CID 122509783
N-(3-chloro-4-methylphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine
CID 2214320
N-(3-chloro-4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-amine
CID 23804659

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-amine (CID 84564736) is N-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-amine is Cc1cc(-c2csc(Nc3ccc4c(c3)OCO4)n2)ccc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-amine?
The InChIKey is BHNLSMPTTYJLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2S/c1-10-6-11(2-4-13(10)18)14-8-23-17(20-14)19-12-3-5-15-16(7-12)22-9-21-15/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-amine?
N-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-amine has a molecular weight of 344.82 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 84564736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).