2-(3,5-dichloro-2-pyridinyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

C14H15Cl2N3S — CID 79779919

IUPAC2-(3,5-dichloro-2-pyridinyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCCNC1CCCc2sc(-c3ncc(Cl)cc3Cl)nc21
InChIInChI=1S/C14H15Cl2N3S/c1-2-17-10-4-3-5-11-13(10)19-14(20-11)12-9(16)6-8(15)7-18-12/h6-7,10,17H,2-5H2,1H3
InChIKeyBSIWHFFVUZUWFC-UHFFFAOYSA-N
MW328.27 g/mol
LogP4.50
Rot. Bonds3

About 2-(3,5-dichloro-2-pyridinyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

2-(3,5-dichloro-2-pyridinyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 79779919) has the molecular formula C14H15Cl2N3S and a molecular weight of 328.27 g/mol. Its IUPAC name is 2-(3,5-dichloro-2-pyridinyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name2-(3,5-dichloro-2-pyridinyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID79779919
Molecular FormulaC14H15Cl2N3S
Molecular Weight328.27 g/mol
Exact Mass327.04
IUPAC Name2-(3,5-dichloro-2-pyridinyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCCNC1CCCc2sc(-c3ncc(Cl)cc3Cl)nc21
InChIInChI=1S/C14H15Cl2N3S/c1-2-17-10-4-3-5-11-13(10)19-14(20-11)12-9(16)6-8(15)7-18-12/h6-7,10,17H,2-5H2,1H3
InChIKeyBSIWHFFVUZUWFC-UHFFFAOYSA-N
XLogP4.50
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-2-pyridinyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of 2-(3,5-dichloro-2-pyridinyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 79779919) is 2-(3,5-dichloro-2-pyridinyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for 2-(3,5-dichloro-2-pyridinyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for 2-(3,5-dichloro-2-pyridinyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is CCNC1CCCc2sc(-c3ncc(Cl)cc3Cl)nc21.
What is the InChIKey of 2-(3,5-dichloro-2-pyridinyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is BSIWHFFVUZUWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3S/c1-2-17-10-4-3-5-11-13(10)19-14(20-11)12-9(16)6-8(15)7-18-12/h6-7,10,17H,2-5H2,1H3.
What are the key properties of 2-(3,5-dichloro-2-pyridinyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
2-(3,5-dichloro-2-pyridinyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 328.27 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-2-pyridinyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 79779919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).