2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-N,6-N-dimethyl-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

C25H26ClN5OS — CID 46864519

IUPAC2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-N,6-N-dimethyl-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESCOc1cc(Nc2nc3c(s2)CC(N(C)C)CC3c2ccccc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C25H26ClN5OS/c1-30(2)18-12-19(16-7-5-4-6-8-16)24-22(13-18)33-25(29-24)28-17-9-10-20(21(11-17)32-3)31-14-23(26)27-15-31/h4-11,14-15,18-19H,12-13H2,1-3H3,(H,28,29)
InChIKeyPSHZSHKBNGVRJH-UHFFFAOYSA-N
MW480.04 g/mol
LogP5.74
Rot. Bonds6

About 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-N,6-N-dimethyl-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-N,6-N-dimethyl-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (PubChem CID 46864519) has the molecular formula C25H26ClN5OS and a molecular weight of 480.04 g/mol. Its IUPAC name is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-N,6-N-dimethyl-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-N,6-N-dimethyl-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
PubChem CID46864519
Molecular FormulaC25H26ClN5OS
Molecular Weight480.04 g/mol
Exact Mass479.15
IUPAC Name2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-N,6-N-dimethyl-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESCOc1cc(Nc2nc3c(s2)CC(N(C)C)CC3c2ccccc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C25H26ClN5OS/c1-30(2)18-12-19(16-7-5-4-6-8-16)24-22(13-18)33-25(29-24)28-17-9-10-20(21(11-17)32-3)31-14-23(26)27-15-31/h4-11,14-15,18-19H,12-13H2,1-3H3,(H,28,29)
InChIKeyPSHZSHKBNGVRJH-UHFFFAOYSA-N
XLogP5.74
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.04
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-N,6-N-dimethyl-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-N,6-N-dimethyl-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-N,6-N-dimethyl-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (CID 46864519) is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-N,6-N-dimethyl-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-N,6-N-dimethyl-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-N,6-N-dimethyl-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is COc1cc(Nc2nc3c(s2)CC(N(C)C)CC3c2ccccc2)ccc1-n1cnc(Cl)c1.
What is the InChIKey of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-N,6-N-dimethyl-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The InChIKey is PSHZSHKBNGVRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5OS/c1-30(2)18-12-19(16-7-5-4-6-8-16)24-22(13-18)33-25(29-24)28-17-9-10-20(21(11-17)32-3)31-14-23(26)27-15-31/h4-11,14-15,18-19H,12-13H2,1-3H3,(H,28,29).
What are the key properties of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-N,6-N-dimethyl-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-N,6-N-dimethyl-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine has a molecular weight of 480.04 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-N,6-N-dimethyl-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 46864519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).