N'-[5-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine

C33H35N3O2S3 — CID 71567659

IUPACN'-[5-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine
SMILESCOc1ccc(CSCCNCCNc2cc(-c3nc4ccccc4s3)ccc2SCc2ccc(OC)cc2)cc1
InChIInChI=1S/C33H35N3O2S3/c1-37-27-12-7-24(8-13-27)22-39-20-19-34-17-18-35-30-21-26(33-36-29-5-3-4-6-32(29)41-33)11-16-31(30)40-23-25-9-14-28(38-2)15-10-25/h3-16,21,34-35H,17-20,22-23H2,1-2H3
InChIKeyDADMLQOQVRVEPD-UHFFFAOYSA-N
MW601.86 g/mol
LogP8.21
Rot. Bonds15

About N'-[5-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine

N'-[5-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine (PubChem CID 71567659) has the molecular formula C33H35N3O2S3 and a molecular weight of 601.86 g/mol. Its IUPAC name is N'-[5-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine
PubChem CID71567659
Molecular FormulaC33H35N3O2S3
Molecular Weight601.86 g/mol
Exact Mass601.19
IUPAC NameN'-[5-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine
SMILESCOc1ccc(CSCCNCCNc2cc(-c3nc4ccccc4s3)ccc2SCc2ccc(OC)cc2)cc1
InChIInChI=1S/C33H35N3O2S3/c1-37-27-12-7-24(8-13-27)22-39-20-19-34-17-18-35-30-21-26(33-36-29-5-3-4-6-32(29)41-33)11-16-31(30)40-23-25-9-14-28(38-2)15-10-25/h3-16,21,34-35H,17-20,22-23H2,1-2H3
InChIKeyDADMLQOQVRVEPD-UHFFFAOYSA-N
XLogP8.21
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.86
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-nitroaniline
CID 71568163
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-[4-[(4-methoxyphenyl)methylsulfanyl]-3-nitrophenyl]-1,3-benzothiazole
CID 71567522
2-chloro-N-[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide
CID 71567915
2-chloro-N-[5-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide
CID 71567789
2-[4-(ethylsulfanylmethyl)phenyl]-1,3-benzothiazole
CID 14762301
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-(4-methoxyphenoxy)acetamide
CID 1348850
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 17359922
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]acetamide
CID 7706771
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 1257870

Frequently Asked Questions

What is the IUPAC name of N'-[5-(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'-[5-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine (CID 71567659) is N'-[5-(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'-[5-(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'-[5-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine is COc1ccc(CSCCNCCNc2cc(-c3nc4ccccc4s3)ccc2SCc2ccc(OC)cc2)cc1.
What is the InChIKey of N'-[5-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine?
The InChIKey is DADMLQOQVRVEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O2S3/c1-37-27-12-7-24(8-13-27)22-39-20-19-34-17-18-35-30-21-26(33-36-29-5-3-4-6-32(29)41-33)11-16-31(30)40-23-25-9-14-28(38-2)15-10-25/h3-16,21,34-35H,17-20,22-23H2,1-2H3.
What are the key properties of N'-[5-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine?
N'-[5-(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 601.86 g/mol, XLogP of 8.21, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(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 71567659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).