N-[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine

C27H18ClIN2S2 — CID 98106435

IUPACN-[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine
SMILESClc1ccc([C@H](Sc2nc3ccc(/N=C/c4ccc(I)cc4)cc3s2)c2ccccc2)cc1
InChIInChI=1S/C27H18ClIN2S2/c28-21-10-8-20(9-11-21)26(19-4-2-1-3-5-19)33-27-31-24-15-14-23(16-25(24)32-27)30-17-18-6-12-22(29)13-7-18/h1-17,26H/b30-17+/t26-/m1/s1
InChIKeyLSGSBYQTZICBMH-FYFIDXDESA-N
MW596.95 g/mol
LogP9.19
Rot. Bonds6

About N-[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine

N-[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine (PubChem CID 98106435) has the molecular formula C27H18ClIN2S2 and a molecular weight of 596.95 g/mol. Its IUPAC name is N-[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine.

Molecular Properties

Compound NameN-[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine
PubChem CID98106435
Molecular FormulaC27H18ClIN2S2
Molecular Weight596.95 g/mol
Exact Mass595.96
IUPAC NameN-[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine
SMILESClc1ccc([C@H](Sc2nc3ccc(/N=C/c4ccc(I)cc4)cc3s2)c2ccccc2)cc1
InChIInChI=1S/C27H18ClIN2S2/c28-21-10-8-20(9-11-21)26(19-4-2-1-3-5-19)33-27-31-24-15-14-23(16-25(24)32-27)30-17-18-6-12-22(29)13-7-18/h1-17,26H/b30-17+/t26-/m1/s1
InChIKeyLSGSBYQTZICBMH-FYFIDXDESA-N
XLogP9.19
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.95
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine?
The IUPAC name of N-[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine (CID 98106435) is N-[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine.
What is the SMILES notation for N-[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine?
The canonical SMILES for N-[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine is Clc1ccc([C@H](Sc2nc3ccc(/N=C/c4ccc(I)cc4)cc3s2)c2ccccc2)cc1.
What is the InChIKey of N-[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine?
The InChIKey is LSGSBYQTZICBMH-FYFIDXDESA-N. The full InChI is InChI=1S/C27H18ClIN2S2/c28-21-10-8-20(9-11-21)26(19-4-2-1-3-5-19)33-27-31-24-15-14-23(16-25(24)32-27)30-17-18-6-12-22(29)13-7-18/h1-17,26H/b30-17+/t26-/m1/s1.
What are the key properties of N-[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine?
N-[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine has a molecular weight of 596.95 g/mol, XLogP of 9.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine is sourced from PubChem (CID 98106435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).