N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine

C19H17N3OS3 — CID 8544618

IUPACN-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine
SMILESCCOc1ccc(-c2csc(Nc3nc4ccc(SC)cc4s3)n2)cc1
InChIInChI=1S/C19H17N3OS3/c1-3-23-13-6-4-12(5-7-13)16-11-25-18(21-16)22-19-20-15-9-8-14(24-2)10-17(15)26-19/h4-11H,3H2,1-2H3,(H,20,21,22)
InChIKeyHKSJMHYWEVYSIW-UHFFFAOYSA-N
MW399.57 g/mol
LogP6.28
Rot. Bonds6

About N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine

N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine (PubChem CID 8544618) has the molecular formula C19H17N3OS3 and a molecular weight of 399.57 g/mol. Its IUPAC name is N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine
PubChem CID8544618
Molecular FormulaC19H17N3OS3
Molecular Weight399.57 g/mol
Exact Mass399.05
IUPAC NameN-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine
SMILESCCOc1ccc(-c2csc(Nc3nc4ccc(SC)cc4s3)n2)cc1
InChIInChI=1S/C19H17N3OS3/c1-3-23-13-6-4-12(5-7-13)16-11-25-18(21-16)22-19-20-15-9-8-14(24-2)10-17(15)26-19/h4-11H,3H2,1-2H3,(H,20,21,22)
InChIKeyHKSJMHYWEVYSIW-UHFFFAOYSA-N
XLogP6.28
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.57
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine
CID 7513116
[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]hydrazine;hydrobromide
CID 171114823
4-(4-aminophenyl)-N-(4-ethoxyphenyl)-1,3-thiazol-2-amine
CID 13155729
N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-ethyl-1,3-benzothiazol-2-amine
CID 108779484
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5,6-dimethoxy-1,3-benzothiazol-2-amine
CID 8544319
4-(4-ethoxyphenyl)-N-pyridin-2-yl-1,3-thiazol-2-amine
CID 29457657
N-(4-ethoxyphenyl)-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-amine
CID 23889663
5-methoxy-N-(4-phenyl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine
CID 7513043
5-methoxy-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine
CID 43968995
N-(6-ethoxy-2-methylquinolin-4-yl)-4-phenyl-1,3-thiazol-2-amine
CID 169487705
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide
CID 7615110
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-1,3-benzothiazol-2-amine
CID 7109945

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine (CID 8544618) is N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine is CCOc1ccc(-c2csc(Nc3nc4ccc(SC)cc4s3)n2)cc1.
What is the InChIKey of N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine?
The InChIKey is HKSJMHYWEVYSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS3/c1-3-23-13-6-4-12(5-7-13)16-11-25-18(21-16)22-19-20-15-9-8-14(24-2)10-17(15)26-19/h4-11H,3H2,1-2H3,(H,20,21,22).
What are the key properties of N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine?
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine has a molecular weight of 399.57 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-6-methylsulfanyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 8544618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).