N-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline

C14H11IN2S — CID 60678883

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline
SMILESIc1ccccc1NCc1nc2ccccc2s1
InChIInChI=1S/C14H11IN2S/c15-10-5-1-2-6-11(10)16-9-14-17-12-7-3-4-8-13(12)18-14/h1-8,16H,9H2
InChIKeyZDRYKMIPSPAEAQ-UHFFFAOYSA-N
MW366.23 g/mol
LogP4.51
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline

N-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline (PubChem CID 60678883) has the molecular formula C14H11IN2S and a molecular weight of 366.23 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline
PubChem CID60678883
Molecular FormulaC14H11IN2S
Molecular Weight366.23 g/mol
Exact Mass365.97
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline
SMILESIc1ccccc1NCc1nc2ccccc2s1
InChIInChI=1S/C14H11IN2S/c15-10-5-1-2-6-11(10)16-9-14-17-12-7-3-4-8-13(12)18-14/h1-8,16H,9H2
InChIKeyZDRYKMIPSPAEAQ-UHFFFAOYSA-N
XLogP4.51
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-(1,3-benzothiazol-2-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106759597
N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-4-fluoroaniline
CID 60671832
3-(1,3-benzothiazol-2-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81413619
N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-methylaniline
CID 82757804
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline
CID 60671399
4-(1,3-benzothiazol-2-ylmethylamino)-3-chlorobenzonitrile
CID 107807802
2-(1,3-benzothiazol-2-ylmethylamino)-5-bromobenzonitrile
CID 82708015
N-(1,3-benzothiazol-2-ylmethyl)-1-(1,3-thiazol-2-yl)methanamine
CID 61283669
N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156
4-(1,3-benzothiazol-2-ylmethylamino)cyclohexan-1-ol
CID 103603751
N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline
CID 60671297
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea
CID 55696785

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline (CID 60678883) is N-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline is Ic1ccccc1NCc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline?
The InChIKey is ZDRYKMIPSPAEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2S/c15-10-5-1-2-6-11(10)16-9-14-17-12-7-3-4-8-13(12)18-14/h1-8,16H,9H2.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline?
N-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline has a molecular weight of 366.23 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline is sourced from PubChem (CID 60678883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).