N-[(3-aminothiophen-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine

C12H10ClN3S2 — CID 66385331

IUPACN-[(3-aminothiophen-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine
SMILESNc1ccsc1CNc1c(Cl)ccc2scnc12
InChIInChI=1S/C12H10ClN3S2/c13-7-1-2-9-12(16-6-18-9)11(7)15-5-10-8(14)3-4-17-10/h1-4,6,15H,5,14H2
InChIKeyNKCULAPVGHMWSO-UHFFFAOYSA-N
MW295.82 g/mol
LogP4.21
Rot. Bonds3

About N-[(3-aminothiophen-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine

N-[(3-aminothiophen-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine (PubChem CID 66385331) has the molecular formula C12H10ClN3S2 and a molecular weight of 295.82 g/mol. Its IUPAC name is N-[(3-aminothiophen-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound NameN-[(3-aminothiophen-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine
PubChem CID66385331
Molecular FormulaC12H10ClN3S2
Molecular Weight295.82 g/mol
Exact Mass295.00
IUPAC NameN-[(3-aminothiophen-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine
SMILESNc1ccsc1CNc1c(Cl)ccc2scnc12
InChIInChI=1S/C12H10ClN3S2/c13-7-1-2-9-12(16-6-18-9)11(7)15-5-10-8(14)3-4-17-10/h1-4,6,15H,5,14H2
InChIKeyNKCULAPVGHMWSO-UHFFFAOYSA-N
XLogP4.21
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.82
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 71779010
CID 71779010
CID 21486281
CID 21486281
CID 86579990
CID 86579990
CID 43451375
CID 43451375
CID 43451381
CID 43451381
CID 43451385
CID 43451385
CID 43451452
CID 43451452
CID 43674713
CID 43674713
CID 43674734
CID 43674734
CID 43674737
CID 43674737
CID 43674742
CID 43674742
CID 43674749
CID 43674749

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminothiophen-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine?
The IUPAC name of N-[(3-aminothiophen-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine (CID 66385331) is N-[(3-aminothiophen-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine.
What is the SMILES notation for N-[(3-aminothiophen-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine?
The canonical SMILES for N-[(3-aminothiophen-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine is Nc1ccsc1CNc1c(Cl)ccc2scnc12.
What is the InChIKey of N-[(3-aminothiophen-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine?
The InChIKey is NKCULAPVGHMWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3S2/c13-7-1-2-9-12(16-6-18-9)11(7)15-5-10-8(14)3-4-17-10/h1-4,6,15H,5,14H2.
What are the key properties of N-[(3-aminothiophen-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine?
N-[(3-aminothiophen-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine has a molecular weight of 295.82 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminothiophen-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 66385331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).