N'-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine

C33H34FN3O2S3 — CID 71568162

IUPACN'-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine
SMILESCOc1ccc(CSCCNCCNc2ccc(-c3nc4ccc(F)cc4s3)cc2SCc2ccc(OC)cc2)cc1
InChIInChI=1S/C33H34FN3O2S3/c1-38-27-9-3-23(4-10-27)21-40-18-17-35-15-16-36-29-13-7-25(33-37-30-14-8-26(34)20-32(30)42-33)19-31(29)41-22-24-5-11-28(39-2)12-6-24/h3-14,19-20,35-36H,15-18,21-22H2,1-2H3
InChIKeyJVELHXUFMBDKKU-UHFFFAOYSA-N
MW619.85 g/mol
LogP8.35
Rot. Bonds15

About N'-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine

N'-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine (PubChem CID 71568162) has the molecular formula C33H34FN3O2S3 and a molecular weight of 619.85 g/mol. Its IUPAC name is N'-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine
PubChem CID71568162
Molecular FormulaC33H34FN3O2S3
Molecular Weight619.85 g/mol
Exact Mass619.18
IUPAC NameN'-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine
SMILESCOc1ccc(CSCCNCCNc2ccc(-c3nc4ccc(F)cc4s3)cc2SCc2ccc(OC)cc2)cc1
InChIInChI=1S/C33H34FN3O2S3/c1-38-27-9-3-23(4-10-27)21-40-18-17-35-15-16-36-29-13-7-25(33-37-30-14-8-26(34)20-32(30)42-33)19-31(29)41-22-24-5-11-28(39-2)12-6-24/h3-14,19-20,35-36H,15-18,21-22H2,1-2H3
InChIKeyJVELHXUFMBDKKU-UHFFFAOYSA-N
XLogP8.35
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.85
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N'-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[5-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine
CID 71567659
4-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-N-(2-methylsulfanylethyl)benzene-1,2-diamine
CID 71568434
2-chloro-N-[5-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide
CID 71567789
2-chloro-N-[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide
CID 71567915
4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-nitroaniline
CID 71568163
N-ethyl-5-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]pyridin-2-amine
CID 146253209
6-methoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 11255311
2-(4-tert-butylphenyl)-6-methoxy-1,3-benzothiazole
CID 101474681
2-[4-(4-ethoxyphenyl)phenyl]-6-methoxy-1,3-benzothiazole
CID 146253203
2-[4-[(4-methoxyphenyl)methylsulfanyl]-3-nitrophenyl]-1,3-benzothiazole
CID 71567522
2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]formamide
CID 57381913

Frequently Asked Questions

What is the IUPAC name of N'-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine (CID 71568162) is N'-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine is COc1ccc(CSCCNCCNc2ccc(-c3nc4ccc(F)cc4s3)cc2SCc2ccc(OC)cc2)cc1.
What is the InChIKey of N'-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine?
The InChIKey is JVELHXUFMBDKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O2S3/c1-38-27-9-3-23(4-10-27)21-40-18-17-35-15-16-36-29-13-7-25(33-37-30-14-8-26(34)20-32(30)42-33)19-31(29)41-22-24-5-11-28(39-2)12-6-24/h3-14,19-20,35-36H,15-18,21-22H2,1-2H3.
What are the key properties of N'-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine?
N'-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine has a molecular weight of 619.85 g/mol, XLogP of 8.35, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 71568162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).