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

C19H17N3O2S3 — CID 8544687

IUPACN-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-1,3-benzothiazol-2-amine
SMILESCOc1ccc(-c2csc(Nc3nc4c(SC)cccc4s3)n2)c(OC)c1
InChIInChI=1S/C19H17N3O2S3/c1-23-11-7-8-12(14(9-11)24-2)13-10-26-18(20-13)22-19-21-17-15(25-3)5-4-6-16(17)27-19/h4-10H,1-3H3,(H,20,21,22)
InChIKeyPMVVKAVCGHXTGK-UHFFFAOYSA-N
MW415.57 g/mol
LogP5.90
Rot. Bonds6

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

N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-1,3-benzothiazol-2-amine (PubChem CID 8544687) has the molecular formula C19H17N3O2S3 and a molecular weight of 415.57 g/mol. Its IUPAC name is N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-1,3-benzothiazol-2-amine
PubChem CID8544687
Molecular FormulaC19H17N3O2S3
Molecular Weight415.57 g/mol
Exact Mass415.05
IUPAC NameN-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-1,3-benzothiazol-2-amine
SMILESCOc1ccc(-c2csc(Nc3nc4c(SC)cccc4s3)n2)c(OC)c1
InChIInChI=1S/C19H17N3O2S3/c1-23-11-7-8-12(14(9-11)24-2)13-10-26-18(20-13)22-19-21-17-15(25-3)5-4-6-16(17)27-19/h4-10H,1-3H3,(H,20,21,22)
InChIKeyPMVVKAVCGHXTGK-UHFFFAOYSA-N
XLogP5.90
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methoxy-1,3-benzothiazol-2-amine
CID 7513120
4-(2,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)-1,3-thiazol-2-amine
CID 7954962
4-(2,4-dimethoxyphenyl)-N-pyridin-2-yl-1,3-thiazol-2-amine
CID 25342683
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
CID 7105763
4-(2,4-dimethoxyphenyl)-N-(2,4,5-trichlorophenyl)-1,3-thiazol-2-amine
CID 58910662
4-(2,4-dimethoxyphenyl)-N-[(1R)-1-phenylethyl]-1,3-thiazol-2-amine
CID 7529068
4-(2-methoxyphenyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 8962541
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 58911134
5-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,2-oxazol-3-amine
CID 43969097
4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-amine
CID 8962184
3,4-dimethoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615185
5-methoxy-N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine
CID 7513064

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-1,3-benzothiazol-2-amine (CID 8544687) is N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-1,3-benzothiazol-2-amine is COc1ccc(-c2csc(Nc3nc4c(SC)cccc4s3)n2)c(OC)c1.
What is the InChIKey of N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-1,3-benzothiazol-2-amine?
The InChIKey is PMVVKAVCGHXTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S3/c1-23-11-7-8-12(14(9-11)24-2)13-10-26-18(20-13)22-19-21-17-15(25-3)5-4-6-16(17)27-19/h4-10H,1-3H3,(H,20,21,22).
What are the key properties of N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-1,3-benzothiazol-2-amine?
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-1,3-benzothiazol-2-amine has a molecular weight of 415.57 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 8544687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).