(4S)-N-[4-(4-chloro-4,5-dihydroimidazol-1-yl)-3-methoxyphenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

C23H23ClN4OS — CID 88984142

IUPAC(4S)-N-[4-(4-chloro-4,5-dihydroimidazol-1-yl)-3-methoxyphenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCOc1cc(Nc2nc3c(s2)CCC[C@H]3c2ccccc2)ccc1N1C=NC(Cl)C1
InChIInChI=1S/C23H23ClN4OS/c1-29-19-12-16(10-11-18(19)28-13-21(24)25-14-28)26-23-27-22-17(8-5-9-20(22)30-23)15-6-3-2-4-7-15/h2-4,6-7,10-12,14,17,21H,5,8-9,13H2,1H3,(H,26,27)/t17-,21?/m0/s1
InChIKeyOSPIFQHAPVHJQK-PBVYKCSPSA-N
MW438.98 g/mol
LogP5.78
Rot. Bonds5

About (4S)-N-[4-(4-chloro-4,5-dihydroimidazol-1-yl)-3-methoxyphenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

(4S)-N-[4-(4-chloro-4,5-dihydroimidazol-1-yl)-3-methoxyphenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 88984142) has the molecular formula C23H23ClN4OS and a molecular weight of 438.98 g/mol. Its IUPAC name is (4S)-N-[4-(4-chloro-4,5-dihydroimidazol-1-yl)-3-methoxyphenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name(4S)-N-[4-(4-chloro-4,5-dihydroimidazol-1-yl)-3-methoxyphenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
PubChem CID88984142
Molecular FormulaC23H23ClN4OS
Molecular Weight438.98 g/mol
Exact Mass438.13
IUPAC Name(4S)-N-[4-(4-chloro-4,5-dihydroimidazol-1-yl)-3-methoxyphenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCOc1cc(Nc2nc3c(s2)CCC[C@H]3c2ccccc2)ccc1N1C=NC(Cl)C1
InChIInChI=1S/C23H23ClN4OS/c1-29-19-12-16(10-11-18(19)28-13-21(24)25-14-28)26-23-27-22-17(8-5-9-20(22)30-23)15-6-3-2-4-7-15/h2-4,6-7,10-12,14,17,21H,5,8-9,13H2,1H3,(H,26,27)/t17-,21?/m0/s1
InChIKeyOSPIFQHAPVHJQK-PBVYKCSPSA-N
XLogP5.78
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.98
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[4-(4-chloro-4,5-dihydroimidazol-1-yl)-3-methoxyphenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The IUPAC name of (4S)-N-[4-(4-chloro-4,5-dihydroimidazol-1-yl)-3-methoxyphenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 88984142) is (4S)-N-[4-(4-chloro-4,5-dihydroimidazol-1-yl)-3-methoxyphenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for (4S)-N-[4-(4-chloro-4,5-dihydroimidazol-1-yl)-3-methoxyphenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for (4S)-N-[4-(4-chloro-4,5-dihydroimidazol-1-yl)-3-methoxyphenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is COc1cc(Nc2nc3c(s2)CCC[C@H]3c2ccccc2)ccc1N1C=NC(Cl)C1.
What is the InChIKey of (4S)-N-[4-(4-chloro-4,5-dihydroimidazol-1-yl)-3-methoxyphenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The InChIKey is OSPIFQHAPVHJQK-PBVYKCSPSA-N. The full InChI is InChI=1S/C23H23ClN4OS/c1-29-19-12-16(10-11-18(19)28-13-21(24)25-14-28)26-23-27-22-17(8-5-9-20(22)30-23)15-6-3-2-4-7-15/h2-4,6-7,10-12,14,17,21H,5,8-9,13H2,1H3,(H,26,27)/t17-,21?/m0/s1.
What are the key properties of (4S)-N-[4-(4-chloro-4,5-dihydroimidazol-1-yl)-3-methoxyphenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
(4S)-N-[4-(4-chloro-4,5-dihydroimidazol-1-yl)-3-methoxyphenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 438.98 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[4-(4-chloro-4,5-dihydroimidazol-1-yl)-3-methoxyphenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 88984142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).