5-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-1,3-benzothiazol-4-amine

C14H13ClN4S — CID 66162297

IUPAC5-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-1,3-benzothiazol-4-amine
SMILESClc1ccc2scnc2c1NCc1cncn1C1CC1
InChIInChI=1S/C14H13ClN4S/c15-11-3-4-12-14(18-8-20-12)13(11)17-6-10-5-16-7-19(10)9-1-2-9/h3-5,7-9,17H,1-2,6H2
InChIKeyOIOILQYOJNYRAN-UHFFFAOYSA-N
MW304.81 g/mol
LogP4.09
Rot. Bonds4

About 5-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-1,3-benzothiazol-4-amine

5-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-1,3-benzothiazol-4-amine (PubChem CID 66162297) has the molecular formula C14H13ClN4S and a molecular weight of 304.81 g/mol. Its IUPAC name is 5-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-1,3-benzothiazol-4-amine
PubChem CID66162297
Molecular FormulaC14H13ClN4S
Molecular Weight304.81 g/mol
Exact Mass304.05
IUPAC Name5-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-1,3-benzothiazol-4-amine
SMILESClc1ccc2scnc2c1NCc1cncn1C1CC1
InChIInChI=1S/C14H13ClN4S/c15-11-3-4-12-14(18-8-20-12)13(11)17-6-10-5-16-7-19(10)9-1-2-9/h3-5,7-9,17H,1-2,6H2
InChIKeyOIOILQYOJNYRAN-UHFFFAOYSA-N
XLogP4.09
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.81
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-1,3-benzothiazol-4-amine?
The IUPAC name of 5-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-1,3-benzothiazol-4-amine (CID 66162297) is 5-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-1,3-benzothiazol-4-amine is Clc1ccc2scnc2c1NCc1cncn1C1CC1.
What is the InChIKey of 5-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-1,3-benzothiazol-4-amine?
The InChIKey is OIOILQYOJNYRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4S/c15-11-3-4-12-14(18-8-20-12)13(11)17-6-10-5-16-7-19(10)9-1-2-9/h3-5,7-9,17H,1-2,6H2.
What are the key properties of 5-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-1,3-benzothiazol-4-amine?
5-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-1,3-benzothiazol-4-amine has a molecular weight of 304.81 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3-cyclopropylimidazol-4-yl)methyl]-1,3-benzothiazol-4-amine is sourced from PubChem (CID 66162297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).