N-(6-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide

C23H21N3O2S2 — CID 44944413

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
SMILESCc1ccc2nc(N(/N=C/c3cccs3)C(=O)c3ccc(OC(C)C)cc3)sc2c1
InChIInChI=1S/C23H21N3O2S2/c1-15(2)28-18-9-7-17(8-10-18)22(27)26(24-14-19-5-4-12-29-19)23-25-20-11-6-16(3)13-21(20)30-23/h4-15H,1-3H3/b24-14+
InChIKeyRFLFFPQUNMABEE-ZVHZXABRSA-N
MW435.57 g/mol
LogP6.13
Rot. Bonds6

About N-(6-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide

N-(6-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (PubChem CID 44944413) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
PubChem CID44944413
Molecular FormulaC23H21N3O2S2
Molecular Weight435.57 g/mol
Exact Mass435.11
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
SMILESCc1ccc2nc(N(/N=C/c3cccs3)C(=O)c3ccc(OC(C)C)cc3)sc2c1
InChIInChI=1S/C23H21N3O2S2/c1-15(2)28-18-9-7-17(8-10-18)22(27)26(24-14-19-5-4-12-29-19)23-25-20-11-6-16(3)13-21(20)30-23/h4-15H,1-3H3/b24-14+
InChIKeyRFLFFPQUNMABEE-ZVHZXABRSA-N
XLogP6.13
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.13
H-Bond Donors ≤ 50
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

methyl 4-[(6-methoxy-1,3-benzothiazol-2-yl)-[(E)-thiophen-2-ylmethylideneamino]carbamoyl]benzoate
CID 44945612
N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 44944399
N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 16829547
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 44943300
(E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-yl-N-[(Z)-thiophen-2-ylmethylideneamino]prop-2-enamide
CID 8609233
4-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44945626
N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44944353
4-(dibutylsulfamoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44944417
N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7543583
3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44945578
4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44945595
(E)-N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 44944765

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (CID 44944413) is N-(6-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is Cc1ccc2nc(N(/N=C/c3cccs3)C(=O)c3ccc(OC(C)C)cc3)sc2c1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?
The InChIKey is RFLFFPQUNMABEE-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-15(2)28-18-9-7-17(8-10-18)22(27)26(24-14-19-5-4-12-29-19)23-25-20-11-6-16(3)13-21(20)30-23/h4-15H,1-3H3/b24-14+.
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide has a molecular weight of 435.57 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 44944413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).