N'-(4-methoxy-1,3-benzothiazol-2-yl)-N-phenylbenzenecarboximidamide

C21H17N3OS — CID 6509691

IUPACN'-(4-methoxy-1,3-benzothiazol-2-yl)-N-phenylbenzenecarboximidamide
SMILESCOc1cccc2sc(/N=C(/Nc3ccccc3)c3ccccc3)nc12
InChIInChI=1S/C21H17N3OS/c1-25-17-13-8-14-18-19(17)23-21(26-18)24-20(15-9-4-2-5-10-15)22-16-11-6-3-7-12-16/h2-14H,1H3,(H,22,23,24)
InChIKeyRABRVIRKYQYHAS-UHFFFAOYSA-N
MW359.45 g/mol
LogP5.50
Rot. Bonds4

About N'-(4-methoxy-1,3-benzothiazol-2-yl)-N-phenylbenzenecarboximidamide

N'-(4-methoxy-1,3-benzothiazol-2-yl)-N-phenylbenzenecarboximidamide (PubChem CID 6509691) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is N'-(4-methoxy-1,3-benzothiazol-2-yl)-N-phenylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-(4-methoxy-1,3-benzothiazol-2-yl)-N-phenylbenzenecarboximidamide
PubChem CID6509691
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC NameN'-(4-methoxy-1,3-benzothiazol-2-yl)-N-phenylbenzenecarboximidamide
SMILESCOc1cccc2sc(/N=C(/Nc3ccccc3)c3ccccc3)nc12
InChIInChI=1S/C21H17N3OS/c1-25-17-13-8-14-18-19(17)23-21(26-18)24-20(15-9-4-2-5-10-15)22-16-11-6-3-7-12-16/h2-14H,1H3,(H,22,23,24)
InChIKeyRABRVIRKYQYHAS-UHFFFAOYSA-N
XLogP5.50
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N'-(6-methoxy-1,3-benzothiazol-2-yl)-N-(4-methylphenyl)benzenecarboximidamide
CID 56730349
(E)-N-(4-methoxy-1,3-benzothiazol-2-yl)-2,3-diphenylprop-2-enamide
CID 19212134
2-benzamido-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 35871813
4-(benzenesulfonamido)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 16803054
4-methoxy-N'-(4-methoxyphenyl)-N-phenylbenzenecarboximidamide;hydrochloride
CID 72949778
2-(4-acetamidophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 17415551
(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 22283036
4-N-(4-methoxy-1,3-benzothiazol-2-yl)benzene-1,4-dicarboxamide
CID 78797293
2-(4-methoxy-1,3-benzothiazol-2-yl)propan-2-amine
CID 119087334
1-(4-ethoxyphenyl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 121080246
N-(4-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfinylbenzamide
CID 78797294
methyl 2-[(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43952140

Frequently Asked Questions

What is the IUPAC name of N'-(4-methoxy-1,3-benzothiazol-2-yl)-N-phenylbenzenecarboximidamide?
The IUPAC name of N'-(4-methoxy-1,3-benzothiazol-2-yl)-N-phenylbenzenecarboximidamide (CID 6509691) is N'-(4-methoxy-1,3-benzothiazol-2-yl)-N-phenylbenzenecarboximidamide.
What is the SMILES notation for N'-(4-methoxy-1,3-benzothiazol-2-yl)-N-phenylbenzenecarboximidamide?
The canonical SMILES for N'-(4-methoxy-1,3-benzothiazol-2-yl)-N-phenylbenzenecarboximidamide is COc1cccc2sc(/N=C(/Nc3ccccc3)c3ccccc3)nc12.
What is the InChIKey of N'-(4-methoxy-1,3-benzothiazol-2-yl)-N-phenylbenzenecarboximidamide?
The InChIKey is RABRVIRKYQYHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c1-25-17-13-8-14-18-19(17)23-21(26-18)24-20(15-9-4-2-5-10-15)22-16-11-6-3-7-12-16/h2-14H,1H3,(H,22,23,24).
What are the key properties of N'-(4-methoxy-1,3-benzothiazol-2-yl)-N-phenylbenzenecarboximidamide?
N'-(4-methoxy-1,3-benzothiazol-2-yl)-N-phenylbenzenecarboximidamide has a molecular weight of 359.45 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methoxy-1,3-benzothiazol-2-yl)-N-phenylbenzenecarboximidamide is sourced from PubChem (CID 6509691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).