N-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-1,3-benzothiazol-2-amine

C18H12ClN3OS2 — CID 73462772

IUPACN-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESClc1ccc(Sc2ccc(C=NNc3nc4ccccc4s3)o2)cc1
InChIInChI=1S/C18H12ClN3OS2/c19-12-5-8-14(9-6-12)24-17-10-7-13(23-17)11-20-22-18-21-15-3-1-2-4-16(15)25-18/h1-11H,(H,21,22)
InChIKeyDGAPPRLUJONEBV-UHFFFAOYSA-N
MW385.90 g/mol
LogP6.14
Rot. Bonds5

About N-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-1,3-benzothiazol-2-amine

N-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 73462772) has the molecular formula C18H12ClN3OS2 and a molecular weight of 385.90 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID73462772
Molecular FormulaC18H12ClN3OS2
Molecular Weight385.90 g/mol
Exact Mass385.01
IUPAC NameN-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESClc1ccc(Sc2ccc(C=NNc3nc4ccccc4s3)o2)cc1
InChIInChI=1S/C18H12ClN3OS2/c19-12-5-8-14(9-6-12)24-17-10-7-13(23-17)11-20-22-18-21-15-3-1-2-4-16(15)25-18/h1-11H,(H,21,22)
InChIKeyDGAPPRLUJONEBV-UHFFFAOYSA-N
XLogP6.14
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.90
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 6436791
3-[5-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 7243069
N-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitropyridin-2-amine
CID 126115052
3-[5-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoic acid
CID 5092404
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile
CID 5099485
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol
CID 135630268
N-[(3-phenyl-1,4-benzodioxin-2-yl)methylideneamino]-1,3-benzothiazol-2-amine
CID 2322588
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine
CID 6868146
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3123698
(Z)-1-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5390829
bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium
CID 135466896
N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 4649808

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-1,3-benzothiazol-2-amine (CID 73462772) is N-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-1,3-benzothiazol-2-amine is Clc1ccc(Sc2ccc(C=NNc3nc4ccccc4s3)o2)cc1.
What is the InChIKey of N-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is DGAPPRLUJONEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3OS2/c19-12-5-8-14(9-6-12)24-17-10-7-13(23-17)11-20-22-18-21-15-3-1-2-4-16(15)25-18/h1-11H,(H,21,22).
What are the key properties of N-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
N-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 385.90 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 73462772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).