N-(1,3-benzothiazol-2-yl)-2-[(4-chlorophenyl)sulfonylamino]benzenecarboximidate

C20H13ClN3O3S2- — CID 2331914

IUPACN-(1,3-benzothiazol-2-yl)-2-[(4-chlorophenyl)sulfonylamino]benzenecarboximidate
SMILESO=S(=O)(Nc1ccccc1C([O-])=Nc1nc2ccccc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClN3O3S2/c21-13-9-11-14(12-10-13)29(26,27)24-16-6-2-1-5-15(16)19(25)23-20-22-17-7-3-4-8-18(17)28-20/h1-12,24H,(H,22,23,25)/p-1
InChIKeyGPCTXLDLONDKSA-UHFFFAOYSA-M
MW442.93 g/mol
LogP4.19
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-[(4-chlorophenyl)sulfonylamino]benzenecarboximidate

N-(1,3-benzothiazol-2-yl)-2-[(4-chlorophenyl)sulfonylamino]benzenecarboximidate (PubChem CID 2331914) has the molecular formula C20H13ClN3O3S2- and a molecular weight of 442.93 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(4-chlorophenyl)sulfonylamino]benzenecarboximidate.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[(4-chlorophenyl)sulfonylamino]benzenecarboximidate
PubChem CID2331914
Molecular FormulaC20H13ClN3O3S2-
Molecular Weight442.93 g/mol
Exact Mass442.01
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[(4-chlorophenyl)sulfonylamino]benzenecarboximidate
SMILESO=S(=O)(Nc1ccccc1C([O-])=Nc1nc2ccccc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClN3O3S2/c21-13-9-11-14(12-10-13)29(26,27)24-16-6-2-1-5-15(16)19(25)23-20-22-17-7-3-4-8-18(17)28-20/h1-12,24H,(H,22,23,25)/p-1
InChIKeyGPCTXLDLONDKSA-UHFFFAOYSA-M
XLogP4.19
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-difluorophenyl)sulfonylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenecarboximidate
CID 2374729
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-chlorophenyl)sulfonylamino]benzamide
CID 121041109
4-chloro-N-[2-[2-[(4-chlorophenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 3366097
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-chlorobenzenesulfonamide
CID 7938840
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide
CID 1255601
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 3992916
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 25040510
2-[(4-bromophenyl)sulfonylamino]-N-naphthalen-2-ylbenzenecarboximidate
CID 2332015
N-[2-(1-benzothiophen-2-ylsulfinylamino)phenyl]-4-chlorobenzenesulfonamide
CID 70326522
N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
CID 43981707
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2480768
N-[4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-chlorobenzenesulfonamide
CID 44898462

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(4-chlorophenyl)sulfonylamino]benzenecarboximidate?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(4-chlorophenyl)sulfonylamino]benzenecarboximidate (CID 2331914) is N-(1,3-benzothiazol-2-yl)-2-[(4-chlorophenyl)sulfonylamino]benzenecarboximidate.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(4-chlorophenyl)sulfonylamino]benzenecarboximidate?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(4-chlorophenyl)sulfonylamino]benzenecarboximidate is O=S(=O)(Nc1ccccc1C([O-])=Nc1nc2ccccc2s1)c1ccc(Cl)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(4-chlorophenyl)sulfonylamino]benzenecarboximidate?
The InChIKey is GPCTXLDLONDKSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14ClN3O3S2/c21-13-9-11-14(12-10-13)29(26,27)24-16-6-2-1-5-15(16)19(25)23-20-22-17-7-3-4-8-18(17)28-20/h1-12,24H,(H,22,23,25)/p-1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(4-chlorophenyl)sulfonylamino]benzenecarboximidate?
N-(1,3-benzothiazol-2-yl)-2-[(4-chlorophenyl)sulfonylamino]benzenecarboximidate has a molecular weight of 442.93 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[(4-chlorophenyl)sulfonylamino]benzenecarboximidate is sourced from PubChem (CID 2331914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).