N'-[6-[6-chloro-5-[(5-chlorothiophen-2-yl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide

C39H28Cl2N8O6S5 — CID 90964580

IUPACN'-[6-[6-chloro-5-[(5-chlorothiophen-2-yl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide
SMILESCc1ccc(S(=O)(=O)Nc2cncc(-c3ccc4nc(NC(=O)CCC(=O)Nc5nc6ccc(-c7cnc(Cl)c(NS(=O)(=O)c8ccc(Cl)s8)c7)cc6s5)sc4c3)c2)cc1
InChIInChI=1S/C39H28Cl2N8O6S5/c1-21-2-6-27(7-3-21)59(52,53)48-26-14-24(18-42-20-26)22-4-8-28-31(16-22)56-38(44-28)46-34(50)11-12-35(51)47-39-45-29-9-5-23(17-32(29)57-39)25-15-30(37(41)43-19-25)49-60(54,55)36-13-10-33(40)58-36/h2-10,13-20,48-49H,11-12H2,1H3,(H,44,46,50)(H,45,47,51)
InChIKeyATQXWZHOGZEDJZ-UHFFFAOYSA-N
MW935.94 g/mol
LogP9.67
Rot. Bonds13

About N'-[6-[6-chloro-5-[(5-chlorothiophen-2-yl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide

N'-[6-[6-chloro-5-[(5-chlorothiophen-2-yl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide (PubChem CID 90964580) has the molecular formula C39H28Cl2N8O6S5 and a molecular weight of 935.94 g/mol. Its IUPAC name is N'-[6-[6-chloro-5-[(5-chlorothiophen-2-yl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide.

Molecular Properties

Compound NameN'-[6-[6-chloro-5-[(5-chlorothiophen-2-yl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide
PubChem CID90964580
Molecular FormulaC39H28Cl2N8O6S5
Molecular Weight935.94 g/mol
Exact Mass934.01
IUPAC NameN'-[6-[6-chloro-5-[(5-chlorothiophen-2-yl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide
SMILESCc1ccc(S(=O)(=O)Nc2cncc(-c3ccc4nc(NC(=O)CCC(=O)Nc5nc6ccc(-c7cnc(Cl)c(NS(=O)(=O)c8ccc(Cl)s8)c7)cc6s5)sc4c3)c2)cc1
InChIInChI=1S/C39H28Cl2N8O6S5/c1-21-2-6-27(7-3-21)59(52,53)48-26-14-24(18-42-20-26)22-4-8-28-31(16-22)56-38(44-28)46-34(50)11-12-35(51)47-39-45-29-9-5-23(17-32(29)57-39)25-15-30(37(41)43-19-25)49-60(54,55)36-13-10-33(40)58-36/h2-10,13-20,48-49H,11-12H2,1H3,(H,44,46,50)(H,45,47,51)
InChIKeyATQXWZHOGZEDJZ-UHFFFAOYSA-N
XLogP9.67
TPSA202.10 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.94
LogP ≤ 59.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N'-[6-[6-chloro-5-[(5-chlorothiophen-2-yl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide with MolForge

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Related Compounds

N-[6-[6-Chloro-5-[[(4-fluorophenyl)sulfonyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 50990924
N-[6-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 44623107
n-(6-(6-Chloro-5-(3-(trifluoromethyl)phenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51354879
n-(6-(6-Chloro-5-(4-(trifluoromethyl)phenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51354880
n-(6-(6-Chloro-5-(3-chlorophenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51354882
N-(6-(6-chloro-5-(4-chlorophenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51354883
n-(6-(5-(3-Tert-butylphenylsulfonamido)-6-chloropyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51355171
N-(6-(6-Chloro-5-(4-tert-butylphenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51355172
N-[6-[6-chloro-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 51354878
N-[6-[6-chloro-5-[(2-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 51354881
N-[6-[6-chloro-5-[(2-fluorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 51355173
n-(6-(6-Chloro-5-(3-fluorophenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51355174

Frequently Asked Questions

What is the IUPAC name of N'-[6-[6-chloro-5-[(5-chlorothiophen-2-yl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide?
The IUPAC name of N'-[6-[6-chloro-5-[(5-chlorothiophen-2-yl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide (CID 90964580) is N'-[6-[6-chloro-5-[(5-chlorothiophen-2-yl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide.
What is the SMILES notation for N'-[6-[6-chloro-5-[(5-chlorothiophen-2-yl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide?
The canonical SMILES for N'-[6-[6-chloro-5-[(5-chlorothiophen-2-yl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide is Cc1ccc(S(=O)(=O)Nc2cncc(-c3ccc4nc(NC(=O)CCC(=O)Nc5nc6ccc(-c7cnc(Cl)c(NS(=O)(=O)c8ccc(Cl)s8)c7)cc6s5)sc4c3)c2)cc1.
What is the InChIKey of N'-[6-[6-chloro-5-[(5-chlorothiophen-2-yl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide?
The InChIKey is ATQXWZHOGZEDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28Cl2N8O6S5/c1-21-2-6-27(7-3-21)59(52,53)48-26-14-24(18-42-20-26)22-4-8-28-31(16-22)56-38(44-28)46-34(50)11-12-35(51)47-39-45-29-9-5-23(17-32(29)57-39)25-15-30(37(41)43-19-25)49-60(54,55)36-13-10-33(40)58-36/h2-10,13-20,48-49H,11-12H2,1H3,(H,44,46,50)(H,45,47,51).
What are the key properties of N'-[6-[6-chloro-5-[(5-chlorothiophen-2-yl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide?
N'-[6-[6-chloro-5-[(5-chlorothiophen-2-yl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide has a molecular weight of 935.94 g/mol, XLogP of 9.67, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[6-chloro-5-[(5-chlorothiophen-2-yl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N-[6-[5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide is sourced from PubChem (CID 90964580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).