N-[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methanimine

C24H15Cl2N5O2S4 — CID 98064512

IUPACN-[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methanimine
SMILESCc1nnc(Sc2ccc(/C=N/c3ccc4nc(SCc5cc(Cl)ccc5Cl)sc4c3)cc2[N+](=O)[O-])s1
InChIInChI=1S/C24H15Cl2N5O2S4/c1-13-29-30-24(35-13)36-21-7-2-14(8-20(21)31(32)33)11-27-17-4-6-19-22(10-17)37-23(28-19)34-12-15-9-16(25)3-5-18(15)26/h2-11H,12H2,1H3/b27-11+
InChIKeyHPPDABYOCASNGD-LUOAPIJWSA-N
MW604.59 g/mol
LogP8.87
Rot. Bonds8

About N-[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methanimine

N-[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methanimine (PubChem CID 98064512) has the molecular formula C24H15Cl2N5O2S4 and a molecular weight of 604.59 g/mol. Its IUPAC name is N-[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methanimine.

Molecular Properties

Compound NameN-[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methanimine
PubChem CID98064512
Molecular FormulaC24H15Cl2N5O2S4
Molecular Weight604.59 g/mol
Exact Mass602.95
IUPAC NameN-[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methanimine
SMILESCc1nnc(Sc2ccc(/C=N/c3ccc4nc(SCc5cc(Cl)ccc5Cl)sc4c3)cc2[N+](=O)[O-])s1
InChIInChI=1S/C24H15Cl2N5O2S4/c1-13-29-30-24(35-13)36-21-7-2-14(8-20(21)31(32)33)11-27-17-4-6-19-22(10-17)37-23(28-19)34-12-15-9-16(25)3-5-18(15)26/h2-11H,12H2,1H3/b27-11+
InChIKeyHPPDABYOCASNGD-LUOAPIJWSA-N
XLogP8.87
TPSA94.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.59
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methanimine?
The IUPAC name of N-[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methanimine (CID 98064512) is N-[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methanimine.
What is the SMILES notation for N-[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methanimine?
The canonical SMILES for N-[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methanimine is Cc1nnc(Sc2ccc(/C=N/c3ccc4nc(SCc5cc(Cl)ccc5Cl)sc4c3)cc2[N+](=O)[O-])s1.
What is the InChIKey of N-[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methanimine?
The InChIKey is HPPDABYOCASNGD-LUOAPIJWSA-N. The full InChI is InChI=1S/C24H15Cl2N5O2S4/c1-13-29-30-24(35-13)36-21-7-2-14(8-20(21)31(32)33)11-27-17-4-6-19-22(10-17)37-23(28-19)34-12-15-9-16(25)3-5-18(15)26/h2-11H,12H2,1H3/b27-11+.
What are the key properties of N-[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methanimine?
N-[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methanimine has a molecular weight of 604.59 g/mol, XLogP of 8.87, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methanimine is sourced from PubChem (CID 98064512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).