N-[(1-benzylindol-3-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine

C23H18N4S2 — CID 4288083

IUPACN-[(1-benzylindol-3-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine
SMILESC(=NNc1nc(-c2cccs2)cs1)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C23H18N4S2/c1-2-7-17(8-3-1)14-27-15-18(19-9-4-5-10-21(19)27)13-24-26-23-25-20(16-29-23)22-11-6-12-28-22/h1-13,15-16H,14H2,(H,25,26)
InChIKeyVGKVBXAGAPANMR-UHFFFAOYSA-N
MW414.56 g/mol
LogP6.32
Rot. Bonds6

About N-[(1-benzylindol-3-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine

N-[(1-benzylindol-3-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine (PubChem CID 4288083) has the molecular formula C23H18N4S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is N-[(1-benzylindol-3-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(1-benzylindol-3-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine
PubChem CID4288083
Molecular FormulaC23H18N4S2
Molecular Weight414.56 g/mol
Exact Mass414.10
IUPAC NameN-[(1-benzylindol-3-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine
SMILESC(=NNc1nc(-c2cccs2)cs1)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C23H18N4S2/c1-2-7-17(8-3-1)14-27-15-18(19-9-4-5-10-21(19)27)13-24-26-23-25-20(16-29-23)22-11-6-12-28-22/h1-13,15-16H,14H2,(H,25,26)
InChIKeyVGKVBXAGAPANMR-UHFFFAOYSA-N
XLogP6.32
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.56
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-N-[(Z)-(1-ethylindol-3-yl)methylideneamino]-1,3-thiazol-2-amine
CID 110533680
N-[(E)-(1-methylindol-3-yl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 74220639
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine
CID 110535518
4-(4-chlorophenyl)-N-[(Z)-(1-methylindol-3-yl)methylideneamino]-1,3-thiazol-2-amine
CID 110534611
N-[(Z)-pyridin-4-ylmethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine
CID 110539249
N-[(Z)-(1-methylindol-3-yl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 110536077
N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine
CID 110531341
N-[(Z)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine
CID 110535173
N-(naphthalen-1-ylmethylideneamino)-4-phenyl-1,3-thiazol-2-amine
CID 40562842
N-[(4-methoxyphenyl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine
CID 2332955
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,2-diphenylacetamide
CID 23476926
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-naphthalen-1-yloxyacetamide
CID 19190815

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylindol-3-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[(1-benzylindol-3-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine (CID 4288083) is N-[(1-benzylindol-3-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(1-benzylindol-3-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(1-benzylindol-3-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine is C(=NNc1nc(-c2cccs2)cs1)c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of N-[(1-benzylindol-3-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine?
The InChIKey is VGKVBXAGAPANMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4S2/c1-2-7-17(8-3-1)14-27-15-18(19-9-4-5-10-21(19)27)13-24-26-23-25-20(16-29-23)22-11-6-12-28-22/h1-13,15-16H,14H2,(H,25,26).
What are the key properties of N-[(1-benzylindol-3-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine?
N-[(1-benzylindol-3-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine has a molecular weight of 414.56 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylindol-3-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 4288083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).