N-[2-[4-[[4-(4-chlorophenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine

C25H23ClN4S2 — CID 46879822

IUPACN-[2-[4-[[4-(4-chlorophenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
SMILESClc1ccc(C2CCSC(Nc3ccc(CCNc4nc5ccccc5s4)cc3)=N2)cc1
InChIInChI=1S/C25H23ClN4S2/c26-19-9-7-18(8-10-19)21-14-16-31-25(29-21)28-20-11-5-17(6-12-20)13-15-27-24-30-22-3-1-2-4-23(22)32-24/h1-12,21H,13-16H2,(H,27,30)(H,28,29)
InChIKeyLECUTEIZFVHKFD-UHFFFAOYSA-N
MW479.07 g/mol
LogP7.25
Rot. Bonds6

About N-[2-[4-[[4-(4-chlorophenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine

N-[2-[4-[[4-(4-chlorophenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine (PubChem CID 46879822) has the molecular formula C25H23ClN4S2 and a molecular weight of 479.07 g/mol. Its IUPAC name is N-[2-[4-[[4-(4-chlorophenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2-[4-[[4-(4-chlorophenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
PubChem CID46879822
Molecular FormulaC25H23ClN4S2
Molecular Weight479.07 g/mol
Exact Mass478.11
IUPAC NameN-[2-[4-[[4-(4-chlorophenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
SMILESClc1ccc(C2CCSC(Nc3ccc(CCNc4nc5ccccc5s4)cc3)=N2)cc1
InChIInChI=1S/C25H23ClN4S2/c26-19-9-7-18(8-10-19)21-14-16-31-25(29-21)28-20-11-5-17(6-12-20)13-15-27-24-30-22-3-1-2-4-23(22)32-24/h1-12,21H,13-16H2,(H,27,30)(H,28,29)
InChIKeyLECUTEIZFVHKFD-UHFFFAOYSA-N
XLogP7.25
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.07
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-(4-chlorophenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[2-[4-[[4-(4-chlorophenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine (CID 46879822) is N-[2-[4-[[4-(4-chlorophenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[2-[4-[[4-(4-chlorophenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[2-[4-[[4-(4-chlorophenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine is Clc1ccc(C2CCSC(Nc3ccc(CCNc4nc5ccccc5s4)cc3)=N2)cc1.
What is the InChIKey of N-[2-[4-[[4-(4-chlorophenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
The InChIKey is LECUTEIZFVHKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4S2/c26-19-9-7-18(8-10-19)21-14-16-31-25(29-21)28-20-11-5-17(6-12-20)13-15-27-24-30-22-3-1-2-4-23(22)32-24/h1-12,21H,13-16H2,(H,27,30)(H,28,29).
What are the key properties of N-[2-[4-[[4-(4-chlorophenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
N-[2-[4-[[4-(4-chlorophenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 479.07 g/mol, XLogP of 7.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-(4-chlorophenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 46879822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).